MiMeDB: Showing metabocard for (Mannosyl)7-(N-acetylglucosaminyl)2-diphosphodolichol (MMDBc0047829)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:44:46 UTC

Update Date

2024-04-30 20:31:39 UTC

Metabolite ID

MMDBc0047829

Metabolite Identification

Common Name

(Mannosyl)7-(N-acetylglucosaminyl)2-diphosphodolichol

Description

(Mannosyl)7-(N-acetylglucosaminyl)2-diphosphodolichol (Man7GlcNAc2-Dol) is an isoprene-based lipid where an oligosaccharide moiety Man7GlcNAc2 is linked to dolichol lipid via a pyrophosphate linkage. Man7GlcNAc2-Dol is an intermediate in dolichyl-diphosphooligosaccaride biosynthesis pathway and synthesis of N-glycans. The biosynthetic pathway for this lipid-linked precursor begins with the phosphorylation of dolichol, followed by stepwise addition of sugar residues to form the product dolichyl-diphosphooligosaccharide. This pathway is of particular interest in humans, because defects in the glycosyltransferases involved lead to congenital disorders of N-glycosylation of proteins. In this pathway, (Mannosyl)7-(N-acetylglucosaminyl)2-diphosphodolichol is formed from (Mannosyl)6-(N-acetylglucosaminyl)2-diphosphodolichol via reaction with Dolichyl β-D-mannosyl phosphate. In the next step, one more mannose residue is added to Man7GlcNAc2-Dol via reaction with Dolichyl β-D-mannosyl phosphate. (Adapted from Human Cyc).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02241203432D          

194202  0  0  1  0            999 V2000
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M  END

HMDB0012123
     RDKit          3D
(Mannosyl)7-(N-acetylglucosaminyl)2-diphosphodolichol
424432  0  0  0  0  0  0  0  0999 V2000
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M  END


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 80193  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047829

> <DATABASE_NAME>
MIME

> <SMILES>
OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]4CO)O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]4CO)OP(=O)(O)OP(=O)(O)OCCC(C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C138H230N2O52P2/c1-76(2)35-20-36-77(3)37-21-38-78(4)39-22-40-79(5)41-23-42-80(6)43-24-44-81(7)45-25-46-82(8)47-26-48-83(9)49-27-50-84(10)51-28-52-85(11)53-29-54-86(12)55-30-56-87(13)57-31-58-88(14)59-32-60-89(15)61-33-62-90(16)63-34-64-91(17)65-66-174-193(169,170)192-194(171,172)191-131-104(140-93(19)150)113(159)123(101(74-148)182-131)184-130-103(139-92(18)149)112(158)124(100(73-147)181-130)185-135-122(168)126(187-137-129(118(164)109(155)97(70-144)179-137)190-138-128(117(163)108(154)98(71-145)180-138)189-134-120(166)115(161)106(152)95(68-142)177-134)111(157)102(183-135)75-173-132-121(167)125(110(156)99(72-146)175-132)186-136-127(116(162)107(153)96(69-143)178-136)188-133-119(165)114(160)105(151)94(67-141)176-133/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,91,94-138,141-148,151-168H,20-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64-75H2,1-19H3,(H,139,149)(H,140,150)(H,169,170)(H,171,172)/b77-37+,78-39+,79-41+,80-43+,81-45+,82-47+,83-49+,84-51+,85-53+,86-55+,87-57+,88-59+,89-61+,90-63+/t91?,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114+,115+,116+,117+,118+,119+,120+,121+,122+,123-,124-,125+,126+,127+,128+,129+,130+,131+,132+,133-,134-,135+,136-,137-,138-/m1/s1

> <INCHI_KEY>
VNYRSEASZNQGSH-UDMAQEQJSA-N

> <FORMULA>
C138H230N2O52P2

> <MOLECULAR_WEIGHT>
2811.2325

> <EXACT_MASS>
2809.488988738

> <JCHEM_ACCEPTOR_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
308.439519060511

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
30

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3S,4S,5R,6R)-6-({[(2S,3S,4S,5R,6R)-4-{[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4-{[(2R,3S,4S,5S,6R)-3-{[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}[({[(6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E,58E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63-hexadecamethyltetrahexaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62-pentadecaen-1-yl]oxy}(hydroxy)phosphoryl)oxy]phosphinic acid

> <JCHEM_LOGP>
8.663933677666673

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1717817363756944

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7444953207602145

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9477717037497753

> <JCHEM_POLAR_SURFACE_AREA>
843.3800000000007

> <JCHEM_REFRACTIVITY>
719.1217000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
80

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3S,4S,5R,6R)-6-({[(2S,3S,4S,5R,6R)-4-{[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4-{[(2R,3S,4S,5S,6R)-3-{[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy({[(6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E,58E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63-hexadecamethyltetrahexaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62-pentadecaen-1-yl]oxy(hydroxy)phosphoryl}oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0012123
     RDKit          3D
(Mannosyl)7-(N-acetylglucosaminyl)2-diphosphodolichol
424432  0  0  0  0  0  0  0  0999 V2000
   -5.2168    6.7502    1.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8058    6.2645    1.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1113    7.1802    1.0289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3813    4.9766    1.8550 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1253    4.3440    1.6040 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0398    5.3719    1.3050 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0538    4.7173    0.5296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1855    4.9482   -0.8260 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1715    3.7806   -1.6921 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2645    2.4351   -1.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3401    1.4130   -1.9184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1990    3.9824   -2.9801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5059    5.2627   -3.3359 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8705    5.5248   -3.2385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6827    5.4898   -4.6837 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.4238    4.1340   -5.3327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1906    6.6486   -5.8014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3384    5.6837   -4.3687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0639    4.2832   -3.7776 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.0714    3.3335   -3.2095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8064    3.4842   -5.0884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3072    4.6723   -2.6785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0503    3.9656   -1.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0453    4.2359   -0.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4603    3.8913   -0.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3237    4.2620    0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7294    2.5145   -1.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3083    1.3885   -0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8404    1.3465    1.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
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HETATM   90  C   UNK     0      41.567 -24.082   0.000  0.00  0.00           C+0
HETATM   91  O   UNK     0      41.388 -21.421   0.000  0.00  0.00           O+0
HETATM   92  C   UNK     0      40.030 -24.186   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      39.851 -21.524   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      39.173 -22.907   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      32.746 -20.612   0.000  0.00  0.00           C+0
HETATM   96  O   UNK     0      33.424 -19.229   0.000  0.00  0.00           O+0
HETATM   97  O   UNK     0      33.109 -25.935   0.000  0.00  0.00           O+0
HETATM   98  N   UNK     0      36.181 -25.725   0.000  0.00  0.00           N+0
HETATM   99  O   UNK     0      39.351 -25.568   0.000  0.00  0.00           O+0
HETATM  100  N   UNK     0      42.424 -25.361   0.000  0.00  0.00           N+0
HETATM  101  O   UNK     0      43.692 -22.654   0.000  0.00  0.00           O+0
HETATM  102  C   UNK     0      38.994 -20.245   0.000  0.00  0.00           C+0
HETATM  103  O   UNK     0      39.672 -18.863   0.000  0.00  0.00           O+0
HETATM  104  C   UNK     0      35.504 -27.108   0.000  0.00  0.00           C+0
HETATM  105  C   UNK     0      36.362 -28.387   0.000  0.00  0.00           C+0
HETATM  106  O   UNK     0      33.967 -27.213   0.000  0.00  0.00           O+0
HETATM  107  C   UNK     0      41.746 -26.744   0.000  0.00  0.00           C+0
HETATM  108  C   UNK     0      42.603 -28.023   0.000  0.00  0.00           C+0
HETATM  109  O   UNK     0      40.209 -26.847   0.000  0.00  0.00           O+0
HETATM  110  P   UNK     0      44.419 -21.296   0.000  0.00  0.00           P+0
HETATM  111  O   UNK     0      45.777 -22.023   0.000  0.00  0.00           O+0
HETATM  112  O   UNK     0      45.146 -19.939   0.000  0.00  0.00           O+0
HETATM  113  O   UNK     0      43.062 -20.569   0.000  0.00  0.00           O+0
HETATM  114  P   UNK     0      43.012 -19.030   0.000  0.00  0.00           P+0
HETATM  115  O   UNK     0      41.473 -19.079   0.000  0.00  0.00           O+0
HETATM  116  O   UNK     0      44.552 -18.981   0.000  0.00  0.00           O+0
HETATM  117  O   UNK     0      42.963 -17.491   0.000  0.00  0.00           O+0
HETATM  118  C   UNK     0      44.272 -16.679   0.000  0.00  0.00           C+0
HETATM  119  C   UNK     0      44.222 -15.139   0.000  0.00  0.00           C+0
HETATM  120  C   UNK     0      45.531 -14.327   0.000  0.00  0.00           C+0
HETATM  121  C   UNK     0      45.482 -12.788   0.000  0.00  0.00           C+0
HETATM  122  C   UNK     0      46.888 -15.054   0.000  0.00  0.00           C+0
HETATM  123  C   UNK     0      48.197 -14.242   0.000  0.00  0.00           C+0
HETATM  124  C   UNK     0     120.055  -9.463   0.000  0.00  0.00           C+0
HETATM  125  C   UNK     0     118.776 -10.322   0.000  0.00  0.00           C+0
HETATM  126  C   UNK     0     117.393  -9.644   0.000  0.00  0.00           C+0
HETATM  127  C   UNK     0     116.115 -10.502   0.000  0.00  0.00           C+0
HETATM  128  C   UNK     0     119.951  -7.927   0.000  0.00  0.00           C+0
HETATM  129  C   UNK     0     114.732  -9.824   0.000  0.00  0.00           C+0
HETATM  130  C   UNK     0     125.377  -9.102   0.000  0.00  0.00           C+0
HETATM  131  C   UNK     0     124.099  -9.961   0.000  0.00  0.00           C+0
HETATM  132  C   UNK     0     122.716  -9.283   0.000  0.00  0.00           C+0
HETATM  133  C   UNK     0     121.437 -10.141   0.000  0.00  0.00           C+0
HETATM  134  C   UNK     0     125.273  -7.566   0.000  0.00  0.00           C+0
HETATM  135  C   UNK     0     126.760  -9.780   0.000  0.00  0.00           C+0
HETATM  136  C   UNK     0     113.454 -10.683   0.000  0.00  0.00           C+0
HETATM  137  C   UNK     0     112.071 -10.005   0.000  0.00  0.00           C+0
HETATM  138  C   UNK     0     110.792 -10.863   0.000  0.00  0.00           C+0
HETATM  139  C   UNK     0     114.628  -8.288   0.000  0.00  0.00           C+0
HETATM  140  C   UNK     0     109.410 -10.185   0.000  0.00  0.00           C+0
HETATM  141  C   UNK     0      93.442 -11.269   0.000  0.00  0.00           C+0
HETATM  142  C   UNK     0      92.164 -12.127   0.000  0.00  0.00           C+0
HETATM  143  C   UNK     0      90.781 -11.449   0.000  0.00  0.00           C+0
HETATM  144  C   UNK     0      89.503 -12.307   0.000  0.00  0.00           C+0
HETATM  145  C   UNK     0      93.338  -9.732   0.000  0.00  0.00           C+0
HETATM  146  C   UNK     0      88.120 -11.630   0.000  0.00  0.00           C+0
HETATM  147  C   UNK     0      98.765 -10.907   0.000  0.00  0.00           C+0
HETATM  148  C   UNK     0      97.486 -11.766   0.000  0.00  0.00           C+0
HETATM  149  C   UNK     0      96.104 -11.088   0.000  0.00  0.00           C+0
HETATM  150  C   UNK     0      94.825 -11.946   0.000  0.00  0.00           C+0
HETATM  151  C   UNK     0      98.661  -9.371   0.000  0.00  0.00           C+0
HETATM  152  C   UNK     0     104.087 -10.546   0.000  0.00  0.00           C+0
HETATM  153  C   UNK     0     102.809 -11.405   0.000  0.00  0.00           C+0
HETATM  154  C   UNK     0     101.426 -10.727   0.000  0.00  0.00           C+0
HETATM  155  C   UNK     0     100.148 -11.585   0.000  0.00  0.00           C+0
HETATM  156  C   UNK     0     103.983  -9.010   0.000  0.00  0.00           C+0
HETATM  157  C   UNK     0     108.132 -11.044   0.000  0.00  0.00           C+0
HETATM  158  C   UNK     0     106.749 -10.366   0.000  0.00  0.00           C+0
HETATM  159  C   UNK     0     105.470 -11.224   0.000  0.00  0.00           C+0
HETATM  160  C   UNK     0     109.306  -8.649   0.000  0.00  0.00           C+0
HETATM  161  C   UNK     0      86.841 -12.488   0.000  0.00  0.00           C+0
HETATM  162  C   UNK     0      85.459 -11.810   0.000  0.00  0.00           C+0
HETATM  163  C   UNK     0      84.180 -12.669   0.000  0.00  0.00           C+0
HETATM  164  C   UNK     0      88.016 -10.093   0.000  0.00  0.00           C+0
HETATM  165  C   UNK     0      82.797 -11.991   0.000  0.00  0.00           C+0
HETATM  166  C   UNK     0      81.519 -12.849   0.000  0.00  0.00           C+0
HETATM  167  C   UNK     0      80.136 -12.171   0.000  0.00  0.00           C+0
HETATM  168  C   UNK     0      78.858 -13.030   0.000  0.00  0.00           C+0
HETATM  169  C   UNK     0      82.693 -10.454   0.000  0.00  0.00           C+0
HETATM  170  C   UNK     0      77.475 -12.352   0.000  0.00  0.00           C+0
HETATM  171  C   UNK     0      61.508 -13.435   0.000  0.00  0.00           C+0
HETATM  172  C   UNK     0      60.229 -14.293   0.000  0.00  0.00           C+0
HETATM  173  C   UNK     0      58.846 -13.615   0.000  0.00  0.00           C+0
HETATM  174  C   UNK     0      57.568 -14.474   0.000  0.00  0.00           C+0
HETATM  175  C   UNK     0      61.403 -11.898   0.000  0.00  0.00           C+0
HETATM  176  C   UNK     0      56.185 -13.796   0.000  0.00  0.00           C+0
HETATM  177  C   UNK     0      66.830 -13.074   0.000  0.00  0.00           C+0
HETATM  178  C   UNK     0      65.552 -13.932   0.000  0.00  0.00           C+0
HETATM  179  C   UNK     0      64.169 -13.254   0.000  0.00  0.00           C+0
HETATM  180  C   UNK     0      62.890 -14.113   0.000  0.00  0.00           C+0
HETATM  181  C   UNK     0      66.726 -11.537   0.000  0.00  0.00           C+0
HETATM  182  C   UNK     0      72.153 -12.713   0.000  0.00  0.00           C+0
HETATM  183  C   UNK     0      70.874 -13.571   0.000  0.00  0.00           C+0
HETATM  184  C   UNK     0      69.491 -12.893   0.000  0.00  0.00           C+0
HETATM  185  C   UNK     0      68.213 -13.752   0.000  0.00  0.00           C+0
HETATM  186  C   UNK     0      72.048 -11.176   0.000  0.00  0.00           C+0
HETATM  187  C   UNK     0      76.197 -13.210   0.000  0.00  0.00           C+0
HETATM  188  C   UNK     0      74.814 -12.532   0.000  0.00  0.00           C+0
HETATM  189  C   UNK     0      73.535 -13.391   0.000  0.00  0.00           C+0
HETATM  190  C   UNK     0      77.371 -10.815   0.000  0.00  0.00           C+0
HETATM  191  C   UNK     0      54.907 -14.654   0.000  0.00  0.00           C+0
HETATM  192  C   UNK     0      53.524 -13.976   0.000  0.00  0.00           C+0
HETATM  193  C   UNK     0      52.246 -14.835   0.000  0.00  0.00           C+0
HETATM  194  C   UNK     0      56.081 -12.259   0.000  0.00  0.00           C+0
CONECT    1    8                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5   12                                                  
CONECT    4    2    6    8                                                  
CONECT    5    3    7   11                                                  
CONECT    6    4    7    9                                                  
CONECT    7    5    6   10                                                  
CONECT    8    4    1                                                       
CONECT    9    6                                                            
CONECT   10    7   14                                                       
CONECT   11    5                                                            
CONECT   12    3   41                                                       
CONECT   13   14   15                                                       
CONECT   14   13   16   10                                                  
CONECT   15   13   17   19                                                  
CONECT   16   14   18   23                                                  
CONECT   17   15   18   21                                                  
CONECT   18   16   17   22                                                  
CONECT   19   15   20                                                       
CONECT   20   19                                                            
CONECT   21   17                                                            
CONECT   22   18                                                            
CONECT   23   16   25                                                       
CONECT   24   25   26                                                       
CONECT   25   24   27   23                                                  
CONECT   26   24   28   30                                                  
CONECT   27   25   29   34                                                  
CONECT   28   26   29   32                                                  
CONECT   29   27   28   33                                                  
CONECT   30   26   31                                                       
CONECT   31   30                                                            
CONECT   32   28                                                            
CONECT   33   29                                                            
CONECT   34   27                                                            
CONECT   35   36   37                                                       
CONECT   36   35   38   45                                                  
CONECT   37   35   39   41                                                  
CONECT   38   36   40   44                                                  
CONECT   39   37   40   42                                                  
CONECT   40   38   39   43                                                  
CONECT   41   37   12                                                       
CONECT   42   39                                                            
CONECT   43   40   47                                                       
CONECT   44   38                                                            
CONECT   45   36   87                                                       
CONECT   46   47   48                                                       
CONECT   47   46   49   43                                                  
CONECT   48   46   50   52                                                  
CONECT   49   47   51   56                                                  
CONECT   50   48   51   54                                                  
CONECT   51   49   50   55                                                  
CONECT   52   48   53                                                       
CONECT   53   52                                                            
CONECT   54   50                                                            
CONECT   55   51                                                            
CONECT   56   49   58                                                       
CONECT   57   58   59                                                       
CONECT   58   57   60   56                                                  
CONECT   59   57   61   63                                                  
CONECT   60   58   62   67                                                  
CONECT   61   59   62   65                                                  
CONECT   62   60   61   66                                                  
CONECT   63   59   64                                                       
CONECT   64   63                                                            
CONECT   65   61                                                            
CONECT   66   62                                                            
CONECT   67   60   69                                                       
CONECT   68   69   70                                                       
CONECT   69   68   71   67                                                  
CONECT   70   68   72   74                                                  
CONECT   71   69   73   78                                                  
CONECT   72   70   73   76                                                  
CONECT   73   71   72   77                                                  
CONECT   74   70   75                                                       
CONECT   75   74                                                            
CONECT   76   72                                                            
CONECT   77   73                                                            
CONECT   78   71                                                            
CONECT   79   80  123                                                       
CONECT   80   79   81  193                                                  
CONECT   81   80                                                            
CONECT   82   83   84   88                                                  
CONECT   83   82   85   98                                                  
CONECT   84   82   86                                                       
CONECT   85   83   87   97                                                  
CONECT   86   84   87   95                                                  
CONECT   87   85   86   45                                                  
CONECT   88   82   94                                                       
CONECT   89   90   91  101                                                  
CONECT   90   89   92  100                                                  
CONECT   91   89   93                                                       
CONECT   92   90   94   99                                                  
CONECT   93   91   94  102                                                  
CONECT   94   92   93   88                                                  
CONECT   95   86   96                                                       
CONECT   96   95                                                            
CONECT   97   85                                                            
CONECT   98   83  104                                                       
CONECT   99   92                                                            
CONECT  100   90  107                                                       
CONECT  101   89  110                                                       
CONECT  102   93  103                                                       
CONECT  103  102                                                            
CONECT  104   98  105  106                                                  
CONECT  105  104                                                            
CONECT  106  104                                                            
CONECT  107  100  108  109                                                  
CONECT  108  107                                                            
CONECT  109  107                                                            
CONECT  110  111  112  113  101                                             
CONECT  111  110                                                            
CONECT  112  110                                                            
CONECT  113  110  114                                                       
CONECT  114  115  116  117  113                                             
CONECT  115  114                                                            
CONECT  116  114                                                            
CONECT  117  114  118                                                       
CONECT  118  117  119                                                       
CONECT  119  118  120                                                       
CONECT  120  119  121  122                                                  
CONECT  121  120                                                            
CONECT  122  120  123                                                       
CONECT  123  122   79                                                       
CONECT  124  125  128  133                                                  
CONECT  125  124  126                                                       
CONECT  126  125  127                                                       
CONECT  127  126  129                                                       
CONECT  128  124                                                            
CONECT  129  127  136  139                                                  
CONECT  130  131  134  135                                                  
CONECT  131  130  132                                                       
CONECT  132  131  133                                                       
CONECT  133  132  124                                                       
CONECT  134  130                                                            
CONECT  135  130                                                            
CONECT  136  129  137                                                       
CONECT  137  136  138                                                       
CONECT  138  137  140                                                       
CONECT  139  129                                                            
CONECT  140  138  157  160                                                  
CONECT  141  142  145  150                                                  
CONECT  142  141  143                                                       
CONECT  143  142  144                                                       
CONECT  144  143  146                                                       
CONECT  145  141                                                            
CONECT  146  144  161  164                                                  
CONECT  147  148  151  155                                                  
CONECT  148  147  149                                                       
CONECT  149  148  150                                                       
CONECT  150  149  141                                                       
CONECT  151  147                                                            
CONECT  152  153  156  159                                                  
CONECT  153  152  154                                                       
CONECT  154  153  155                                                       
CONECT  155  154  147                                                       
CONECT  156  152                                                            
CONECT  157  140  158                                                       
CONECT  158  157  159                                                       
CONECT  159  158  152                                                       
CONECT  160  140                                                            
CONECT  161  146  162                                                       
CONECT  162  161  163                                                       
CONECT  163  162  165                                                       
CONECT  164  146                                                            
CONECT  165  163  166  169                                                  
CONECT  166  165  167                                                       
CONECT  167  166  168                                                       
CONECT  168  167  170                                                       
CONECT  169  165                                                            
CONECT  170  168  187  190                                                  
CONECT  171  172  175  180                                                  
CONECT  172  171  173                                                       
CONECT  173  172  174                                                       
CONECT  174  173  176                                                       
CONECT  175  171                                                            
CONECT  176  174  191  194                                                  
CONECT  177  178  181  185                                                  
CONECT  178  177  179                                                       
CONECT  179  178  180                                                       
CONECT  180  179  171                                                       
CONECT  181  177                                                            
CONECT  182  183  186  189                                                  
CONECT  183  182  184                                                       
CONECT  184  183  185                                                       
CONECT  185  184  177                                                       
CONECT  186  182                                                            
CONECT  187  170  188                                                       
CONECT  188  187  189                                                       
CONECT  189  188  182                                                       
CONECT  190  170                                                            
CONECT  191  176  192                                                       
CONECT  192  191  193                                                       
CONECT  193  192   80                                                       
CONECT  194  176                                                            
MASTER        0    0    0    0    0    0    0    0  194    0  404    0
END

COMPND    HMDB0012123
HETATM    1  C1  UNL     1      -5.217   6.750   1.868  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.806   6.264   1.566  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.111   7.180   1.029  1.00  0.00           O  
HETATM    4  N1  UNL     1      -3.381   4.977   1.855  1.00  0.00           N  
HETATM    5  C3  UNL     1      -2.125   4.344   1.604  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.040   5.372   1.305  1.00  0.00           C  
HETATM    7  O2  UNL     1      -0.054   4.717   0.530  1.00  0.00           O  
HETATM    8  C5  UNL     1      -0.185   4.948  -0.826  1.00  0.00           C  
HETATM    9  C6  UNL     1       0.172   3.781  -1.692  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.264   2.435  -1.143  1.00  0.00           C  
HETATM   11  O3  UNL     1       0.340   1.413  -1.918  1.00  0.00           O  
HETATM   12  O4  UNL     1      -0.199   3.982  -2.980  1.00  0.00           O  
HETATM   13  C8  UNL     1      -0.506   5.263  -3.336  1.00  0.00           C  
HETATM   14  O5  UNL     1      -1.870   5.525  -3.238  1.00  0.00           O  
HETATM   15  P1  UNL     1      -2.683   5.490  -4.684  1.00  0.00           P  
HETATM   16  O6  UNL     1      -2.424   4.134  -5.333  1.00  0.00           O  
HETATM   17  O7  UNL     1      -2.191   6.649  -5.801  1.00  0.00           O  
HETATM   18  O8  UNL     1      -4.338   5.684  -4.369  1.00  0.00           O  
HETATM   19  P2  UNL     1      -5.064   4.283  -3.778  1.00  0.00           P  
HETATM   20  O9  UNL     1      -4.071   3.334  -3.209  1.00  0.00           O  
HETATM   21  O10 UNL     1      -5.806   3.484  -5.088  1.00  0.00           O  
HETATM   22  O11 UNL     1      -6.307   4.672  -2.678  1.00  0.00           O  
HETATM   23  C9  UNL     1      -6.050   3.966  -1.508  1.00  0.00           C  
HETATM   24  C10 UNL     1      -7.045   4.236  -0.432  1.00  0.00           C  
HETATM   25  C11 UNL     1      -8.460   3.891  -0.720  1.00  0.00           C  
HETATM   26  C12 UNL     1      -9.324   4.262   0.472  1.00  0.00           C  
HETATM   27  C13 UNL     1      -8.729   2.515  -1.210  1.00  0.00           C  
HETATM   28  C14 UNL     1      -8.308   1.389  -0.327  1.00  0.00           C  
HETATM   29  C15 UNL     1      -8.840   1.346   1.020  1.00  0.00           C  
HETATM   30  C16 UNL     1      -9.602   0.400   1.509  1.00  0.00           C  
HETATM   31  C17 UNL     1     -10.004  -0.774   0.652  1.00  0.00           C  
HETATM   32  C18 UNL     1     -10.087   0.369   2.922  1.00  0.00           C  
HETATM   33  C19 UNL     1      -9.619   1.463   3.789  1.00  0.00           C  
HETATM   34  C20 UNL     1      -8.180   1.534   4.112  1.00  0.00           C  
HETATM   35  C21 UNL     1      -7.770   1.739   5.383  1.00  0.00           C  
HETATM   36  C22 UNL     1      -8.880   1.881   6.393  1.00  0.00           C  
HETATM   37  C23 UNL     1      -6.367   1.842   5.818  1.00  0.00           C  
HETATM   38  C24 UNL     1      -5.925   0.908   6.873  1.00  0.00           C  
HETATM   39  C25 UNL     1      -5.953  -0.527   6.618  1.00  0.00           C  
HETATM   40  C26 UNL     1      -4.829  -1.229   6.818  1.00  0.00           C  
HETATM   41  C27 UNL     1      -3.596  -0.503   7.293  1.00  0.00           C  
HETATM   42  C28 UNL     1      -4.681  -2.677   6.634  1.00  0.00           C  
HETATM   43  C29 UNL     1      -5.821  -3.446   6.101  1.00  0.00           C  
HETATM   44  C30 UNL     1      -6.108  -3.145   4.652  1.00  0.00           C  
HETATM   45  C31 UNL     1      -6.064  -4.146   3.784  1.00  0.00           C  
HETATM   46  C32 UNL     1      -5.735  -5.526   4.280  1.00  0.00           C  
HETATM   47  C33 UNL     1      -6.294  -3.978   2.357  1.00  0.00           C  
HETATM   48  C34 UNL     1      -6.558  -2.555   1.930  1.00  0.00           C  
HETATM   49  C35 UNL     1      -6.799  -2.557   0.430  1.00  0.00           C  
HETATM   50  C36 UNL     1      -5.997  -1.971  -0.434  1.00  0.00           C  
HETATM   51  C37 UNL     1      -4.796  -1.265   0.058  1.00  0.00           C  
HETATM   52  C38 UNL     1      -6.252  -2.029  -1.908  1.00  0.00           C  
HETATM   53  C39 UNL     1      -7.469  -2.763  -2.304  1.00  0.00           C  
HETATM   54  C40 UNL     1      -7.671  -4.169  -2.048  1.00  0.00           C  
HETATM   55  C41 UNL     1      -6.842  -5.174  -1.832  1.00  0.00           C  
HETATM   56  C42 UNL     1      -5.400  -4.954  -1.832  1.00  0.00           C  
HETATM   57  C43 UNL     1      -7.345  -6.539  -1.505  1.00  0.00           C  
HETATM   58  C44 UNL     1      -7.022  -7.632  -2.458  1.00  0.00           C  
HETATM   59  C45 UNL     1      -5.605  -7.844  -2.746  1.00  0.00           C  
HETATM   60  C46 UNL     1      -4.844  -8.826  -2.270  1.00  0.00           C  
HETATM   61  C47 UNL     1      -5.351  -9.849  -1.376  1.00  0.00           C  
HETATM   62  C48 UNL     1      -3.361  -8.847  -2.683  1.00  0.00           C  
HETATM   63  C49 UNL     1      -2.613  -8.651  -1.438  1.00  0.00           C  
HETATM   64  C50 UNL     1      -1.181  -8.399  -1.444  1.00  0.00           C  
HETATM   65  C51 UNL     1      -0.337  -8.440  -2.411  1.00  0.00           C  
HETATM   66  C52 UNL     1      -0.670  -8.794  -3.789  1.00  0.00           C  
HETATM   67  C53 UNL     1       1.130  -7.903  -2.179  1.00  0.00           C  
HETATM   68  C54 UNL     1       1.137  -6.798  -3.169  1.00  0.00           C  
HETATM   69  C55 UNL     1       2.165  -5.824  -3.351  1.00  0.00           C  
HETATM   70  C56 UNL     1       3.243  -5.554  -2.686  1.00  0.00           C  
HETATM   71  C57 UNL     1       3.574  -6.355  -1.478  1.00  0.00           C  
HETATM   72  C58 UNL     1       4.120  -4.342  -3.072  1.00  0.00           C  
HETATM   73  C59 UNL     1       3.514  -3.656  -4.234  1.00  0.00           C  
HETATM   74  C60 UNL     1       4.081  -2.390  -4.713  1.00  0.00           C  
HETATM   75  C61 UNL     1       4.578  -2.256  -5.934  1.00  0.00           C  
HETATM   76  C62 UNL     1       4.610  -3.369  -6.881  1.00  0.00           C  
HETATM   77  C63 UNL     1       4.935  -0.843  -6.375  1.00  0.00           C  
HETATM   78  C64 UNL     1       4.064  -0.556  -7.595  1.00  0.00           C  
HETATM   79  C65 UNL     1       4.152   0.810  -8.048  1.00  0.00           C  
HETATM   80  C66 UNL     1       4.642   1.203  -9.206  1.00  0.00           C  
HETATM   81  C67 UNL     1       5.178   0.224 -10.170  1.00  0.00           C  
HETATM   82  C68 UNL     1       4.569   2.672  -9.579  1.00  0.00           C  
HETATM   83  C69 UNL     1       3.832   2.887 -10.855  1.00  0.00           C  
HETATM   84  C70 UNL     1       2.470   2.326 -10.923  1.00  0.00           C  
HETATM   85  C71 UNL     1       1.402   3.082 -10.939  1.00  0.00           C  
HETATM   86  C72 UNL     1       1.603   4.582 -10.875  1.00  0.00           C  
HETATM   87  C73 UNL     1      -0.007   2.619 -11.094  1.00  0.00           C  
HETATM   88  C74 UNL     1      -0.818   2.973  -9.861  1.00  0.00           C  
HETATM   89  C75 UNL     1      -0.317   2.164  -8.705  1.00  0.00           C  
HETATM   90  C76 UNL     1      -1.210   1.659  -7.850  1.00  0.00           C  
HETATM   91  C77 UNL     1      -2.666   1.944  -8.092  1.00  0.00           C  
HETATM   92  C78 UNL     1      -0.817   0.780  -6.744  1.00  0.00           C  
HETATM   93  C79 UNL     1      -1.541  -0.509  -6.706  1.00  0.00           C  
HETATM   94  C80 UNL     1      -1.467  -1.396  -7.856  1.00  0.00           C  
HETATM   95  C81 UNL     1      -1.013  -2.638  -7.683  1.00  0.00           C  
HETATM   96  C82 UNL     1      -0.586  -3.084  -6.334  1.00  0.00           C  
HETATM   97  C83 UNL     1      -1.025  -3.586  -8.813  1.00  0.00           C  
HETATM   98  C84 UNL     1       0.323  -4.102  -9.219  1.00  0.00           C  
HETATM   99  C85 UNL     1       1.248  -3.060  -9.702  1.00  0.00           C  
HETATM  100  C86 UNL     1       1.699  -3.133 -10.972  1.00  0.00           C  
HETATM  101  C87 UNL     1       1.253  -4.254 -11.856  1.00  0.00           C  
HETATM  102  C88 UNL     1       2.619  -2.115 -11.505  1.00  0.00           C  
HETATM  103  C89 UNL     1       0.286   6.355  -2.730  1.00  0.00           C  
HETATM  104  N2  UNL     1       1.356   6.877  -3.571  1.00  0.00           N  
HETATM  105  C90 UNL     1       1.489   8.236  -3.922  1.00  0.00           C  
HETATM  106  C91 UNL     1       2.594   8.721  -4.779  1.00  0.00           C  
HETATM  107  O12 UNL     1       0.671   9.127  -3.524  1.00  0.00           O  
HETATM  108  C92 UNL     1       0.788   6.063  -1.316  1.00  0.00           C  
HETATM  109  O13 UNL     1       0.695   7.177  -0.502  1.00  0.00           O  
HETATM  110  O14 UNL     1      -0.488   5.948   2.357  1.00  0.00           O  
HETATM  111  C93 UNL     1      -0.539   5.242   3.563  1.00  0.00           C  
HETATM  112  C94 UNL     1       0.468   5.807   4.494  1.00  0.00           C  
HETATM  113  O15 UNL     1       0.510   5.136   5.713  1.00  0.00           O  
HETATM  114  C95 UNL     1      -0.449   3.805   3.275  1.00  0.00           C  
HETATM  115  O16 UNL     1      -0.100   2.946   4.324  1.00  0.00           O  
HETATM  116  C96 UNL     1       0.970   2.217   3.923  1.00  0.00           C  
HETATM  117  O17 UNL     1       0.642   0.874   3.572  1.00  0.00           O  
HETATM  118  C97 UNL     1       1.648   0.479   2.688  1.00  0.00           C  
HETATM  119  C98 UNL     1       1.248  -0.718   1.881  1.00  0.00           C  
HETATM  120  O18 UNL     1       0.815  -1.813   2.491  1.00  0.00           O  
HETATM  121  C99 UNL     1       1.512  -2.570   3.353  1.00  0.00           C  
HETATM  122  O19 UNL     1       0.871  -2.361   4.622  1.00  0.00           O  
HETATM  123  CA0 UNL     1       1.167  -3.320   5.537  1.00  0.00           C  
HETATM  124  CA1 UNL     1       1.290  -2.695   6.909  1.00  0.00           C  
HETATM  125  O20 UNL     1       0.115  -2.065   7.319  1.00  0.00           O  
HETATM  126  CA2 UNL     1       2.507  -4.002   5.255  1.00  0.00           C  
HETATM  127  O21 UNL     1       2.728  -4.942   6.286  1.00  0.00           O  
HETATM  128  CA3 UNL     1       2.305  -4.811   4.000  1.00  0.00           C  
HETATM  129  O22 UNL     1       3.575  -5.016   3.375  1.00  0.00           O  
HETATM  130  CA4 UNL     1       3.884  -6.347   3.365  1.00  0.00           C  
HETATM  131  O23 UNL     1       3.944  -6.937   2.098  1.00  0.00           O  
HETATM  132  CA5 UNL     1       3.767  -8.296   2.284  1.00  0.00           C  
HETATM  133  CA6 UNL     1       2.287  -8.658   2.166  1.00  0.00           C  
HETATM  134  O24 UNL     1       2.106 -10.034   2.369  1.00  0.00           O  
HETATM  135  CA7 UNL     1       4.401  -8.924   3.460  1.00  0.00           C  
HETATM  136  O25 UNL     1       5.179 -10.049   3.030  1.00  0.00           O  
HETATM  137  CA8 UNL     1       5.182  -8.083   4.400  1.00  0.00           C  
HETATM  138  O26 UNL     1       4.570  -8.095   5.659  1.00  0.00           O  
HETATM  139  CA9 UNL     1       5.222  -6.621   3.990  1.00  0.00           C  
HETATM  140  O27 UNL     1       5.406  -5.775   5.053  1.00  0.00           O  
HETATM  141  CB0 UNL     1       6.538  -4.970   4.901  1.00  0.00           C  
HETATM  142  O28 UNL     1       6.196  -3.613   4.828  1.00  0.00           O  
HETATM  143  CB1 UNL     1       7.298  -2.876   4.420  1.00  0.00           C  
HETATM  144  CB2 UNL     1       7.246  -2.567   2.936  1.00  0.00           C  
HETATM  145  O29 UNL     1       7.208  -3.771   2.224  1.00  0.00           O  
HETATM  146  CB3 UNL     1       8.620  -3.544   4.689  1.00  0.00           C  
HETATM  147  O30 UNL     1       9.566  -2.502   4.794  1.00  0.00           O  
HETATM  148  CB4 UNL     1       8.622  -4.238   6.033  1.00  0.00           C  
HETATM  149  O31 UNL     1       9.801  -4.968   6.190  1.00  0.00           O  
HETATM  150  CB5 UNL     1       7.443  -5.176   6.088  1.00  0.00           C  
HETATM  151  O32 UNL     1       7.941  -6.493   6.103  1.00  0.00           O  
HETATM  152  CB6 UNL     1       1.453  -4.058   3.040  1.00  0.00           C  
HETATM  153  O33 UNL     1       1.961  -4.283   1.741  1.00  0.00           O  
HETATM  154  CB7 UNL     1       3.003   0.556   3.231  1.00  0.00           C  
HETATM  155  O34 UNL     1       3.927   0.115   2.267  1.00  0.00           O  
HETATM  156  CB8 UNL     1       3.358   1.929   3.704  1.00  0.00           C  
HETATM  157  O35 UNL     1       4.535   2.102   4.298  1.00  0.00           O  
HETATM  158  CB9 UNL     1       5.104   3.329   4.420  1.00  0.00           C  
HETATM  159  O36 UNL     1       6.084   3.433   5.285  1.00  0.00           O  
HETATM  160  CC0 UNL     1       7.212   2.674   5.143  1.00  0.00           C  
HETATM  161  CC1 UNL     1       8.470   3.421   5.571  1.00  0.00           C  
HETATM  162  O37 UNL     1       9.562   2.570   5.412  1.00  0.00           O  
HETATM  163  CC2 UNL     1       7.345   2.091   3.796  1.00  0.00           C  
HETATM  164  O38 UNL     1       6.744   0.805   3.793  1.00  0.00           O  
HETATM  165  CC3 UNL     1       6.783   2.874   2.633  1.00  0.00           C  
HETATM  166  O39 UNL     1       7.895   3.546   2.064  1.00  0.00           O  
HETATM  167  CC4 UNL     1       5.706   3.764   2.950  1.00  0.00           C  
HETATM  168  O40 UNL     1       6.090   5.056   3.189  1.00  0.00           O  
HETATM  169  CC5 UNL     1       5.202   6.050   3.248  1.00  0.00           C  
HETATM  170  O41 UNL     1       5.554   6.882   4.323  1.00  0.00           O  
HETATM  171  CC6 UNL     1       6.906   7.205   4.266  1.00  0.00           C  
HETATM  172  CC7 UNL     1       7.146   8.231   5.385  1.00  0.00           C  
HETATM  173  O42 UNL     1       6.848   7.747   6.627  1.00  0.00           O  
HETATM  174  CC8 UNL     1       7.341   7.832   3.009  1.00  0.00           C  
HETATM  175  O43 UNL     1       8.731   7.605   2.871  1.00  0.00           O  
HETATM  176  CC9 UNL     1       6.700   7.305   1.733  1.00  0.00           C  
HETATM  177  O44 UNL     1       6.755   8.333   0.787  1.00  0.00           O  
HETATM  178  CD0 UNL     1       5.262   6.993   1.982  1.00  0.00           C  
HETATM  179  O45 UNL     1       4.531   8.114   2.323  1.00  0.00           O  
HETATM  180  CD1 UNL     1       3.296   8.307   1.822  1.00  0.00           C  
HETATM  181  O46 UNL     1       2.358   8.361   2.937  1.00  0.00           O  
HETATM  182  CD2 UNL     1       2.895   9.262   3.859  1.00  0.00           C  
HETATM  183  CD3 UNL     1       2.235   9.118   5.193  1.00  0.00           C  
HETATM  184  O47 UNL     1       2.420   7.916   5.820  1.00  0.00           O  
HETATM  185  CD4 UNL     1       2.716  10.682   3.366  1.00  0.00           C  
HETATM  186  O48 UNL     1       3.255  11.577   4.295  1.00  0.00           O  
HETATM  187  CD5 UNL     1       3.562  10.780   2.107  1.00  0.00           C  
HETATM  188  O49 UNL     1       3.161  11.977   1.473  1.00  0.00           O  
HETATM  189  CD6 UNL     1       3.281   9.673   1.140  1.00  0.00           C  
HETATM  190  O50 UNL     1       2.040   9.815   0.559  1.00  0.00           O  
HETATM  191  CD7 UNL     1       2.198   2.216   4.782  1.00  0.00           C  
HETATM  192  O51 UNL     1       2.259   1.259   5.748  1.00  0.00           O  
HETATM  193  CD8 UNL     1      -1.799   3.403   2.674  1.00  0.00           C  
HETATM  194  O52 UNL     1      -1.787   2.052   2.321  1.00  0.00           O  
HETATM  195  H1  UNL     1      -5.721   6.977   0.894  1.00  0.00           H  
HETATM  196  H2  UNL     1      -5.123   7.710   2.427  1.00  0.00           H  
HETATM  197  H3  UNL     1      -5.776   6.046   2.486  1.00  0.00           H  
HETATM  198  H4  UNL     1      -4.103   4.341   2.339  1.00  0.00           H  
HETATM  199  H5  UNL     1      -2.252   3.784   0.620  1.00  0.00           H  
HETATM  200  H6  UNL     1      -1.504   6.049   0.580  1.00  0.00           H  
HETATM  201  H7  UNL     1      -1.174   5.443  -1.046  1.00  0.00           H  
HETATM  202  H8  UNL     1       1.315   3.701  -1.704  1.00  0.00           H  
HETATM  203  H9  UNL     1      -1.354   2.307  -1.107  1.00  0.00           H  
HETATM  204  H10 UNL     1       0.174   2.342  -0.129  1.00  0.00           H  
HETATM  205  H11 UNL     1       1.314   1.701  -1.940  1.00  0.00           H  
HETATM  206  H12 UNL     1      -0.320   5.295  -4.467  1.00  0.00           H  
HETATM  207  H13 UNL     1      -1.609   6.279  -6.529  1.00  0.00           H  
HETATM  208  H14 UNL     1      -5.789   2.509  -4.960  1.00  0.00           H  
HETATM  209  H15 UNL     1      -6.022   2.871  -1.668  1.00  0.00           H  
HETATM  210  H16 UNL     1      -5.062   4.263  -1.125  1.00  0.00           H  
HETATM  211  H17 UNL     1      -7.023   5.292  -0.086  1.00  0.00           H  
HETATM  212  H18 UNL     1      -6.692   3.649   0.473  1.00  0.00           H  
HETATM  213  H19 UNL     1      -8.803   4.590  -1.555  1.00  0.00           H  
HETATM  214  H20 UNL     1      -9.878   5.224   0.228  1.00  0.00           H  
HETATM  215  H21 UNL     1     -10.138   3.524   0.615  1.00  0.00           H  
HETATM  216  H22 UNL     1      -8.745   4.518   1.377  1.00  0.00           H  
HETATM  217  H23 UNL     1      -9.821   2.436  -1.462  1.00  0.00           H  
HETATM  218  H24 UNL     1      -8.195   2.385  -2.192  1.00  0.00           H  
HETATM  219  H25 UNL     1      -8.629   0.444  -0.870  1.00  0.00           H  
HETATM  220  H26 UNL     1      -7.185   1.296  -0.320  1.00  0.00           H  
HETATM  221  H27 UNL     1      -8.603   2.176   1.682  1.00  0.00           H  
HETATM  222  H28 UNL     1     -10.780  -0.369  -0.037  1.00  0.00           H  
HETATM  223  H29 UNL     1     -10.503  -1.549   1.267  1.00  0.00           H  
HETATM  224  H30 UNL     1      -9.192  -1.185   0.072  1.00  0.00           H  
HETATM  225  H31 UNL     1     -11.194   0.320   2.953  1.00  0.00           H  
HETATM  226  H32 UNL     1      -9.713  -0.605   3.355  1.00  0.00           H  
HETATM  227  H33 UNL     1     -10.242   1.414   4.737  1.00  0.00           H  
HETATM  228  H34 UNL     1      -9.924   2.486   3.381  1.00  0.00           H  
HETATM  229  H35 UNL     1      -7.429   1.406   3.372  1.00  0.00           H  
HETATM  230  H36 UNL     1      -8.403   2.081   7.376  1.00  0.00           H  
HETATM  231  H37 UNL     1      -9.423   0.909   6.504  1.00  0.00           H  
HETATM  232  H38 UNL     1      -9.556   2.704   6.172  1.00  0.00           H  
HETATM  233  H39 UNL     1      -6.250   2.889   6.242  1.00  0.00           H  
HETATM  234  H40 UNL     1      -5.707   1.835   4.918  1.00  0.00           H  
HETATM  235  H41 UNL     1      -6.472   1.135   7.853  1.00  0.00           H  
HETATM  236  H42 UNL     1      -4.872   1.216   7.145  1.00  0.00           H  
HETATM  237  H43 UNL     1      -6.832  -1.037   6.296  1.00  0.00           H  
HETATM  238  H44 UNL     1      -2.778  -1.227   7.461  1.00  0.00           H  
HETATM  239  H45 UNL     1      -3.280   0.226   6.525  1.00  0.00           H  
HETATM  240  H46 UNL     1      -3.790  -0.033   8.279  1.00  0.00           H  
HETATM  241  H47 UNL     1      -3.769  -2.885   6.011  1.00  0.00           H  
HETATM  242  H48 UNL     1      -4.461  -3.095   7.659  1.00  0.00           H  
HETATM  243  H49 UNL     1      -5.613  -4.514   6.195  1.00  0.00           H  
HETATM  244  H50 UNL     1      -6.747  -3.243   6.702  1.00  0.00           H  
HETATM  245  H51 UNL     1      -6.335  -2.132   4.344  1.00  0.00           H  
HETATM  246  H52 UNL     1      -4.743  -5.520   4.727  1.00  0.00           H  
HETATM  247  H53 UNL     1      -5.757  -6.263   3.445  1.00  0.00           H  
HETATM  248  H54 UNL     1      -6.561  -5.808   4.984  1.00  0.00           H  
HETATM  249  H55 UNL     1      -5.376  -4.294   1.767  1.00  0.00           H  
HETATM  250  H56 UNL     1      -7.169  -4.583   2.024  1.00  0.00           H  
HETATM  251  H57 UNL     1      -5.759  -1.872   2.214  1.00  0.00           H  
HETATM  252  H58 UNL     1      -7.505  -2.201   2.383  1.00  0.00           H  
HETATM  253  H59 UNL     1      -7.681  -3.065   0.068  1.00  0.00           H  
HETATM  254  H60 UNL     1      -4.085  -0.992  -0.726  1.00  0.00           H  
HETATM  255  H61 UNL     1      -4.262  -1.855   0.846  1.00  0.00           H  
HETATM  256  H62 UNL     1      -5.085  -0.311   0.602  1.00  0.00           H  
HETATM  257  H63 UNL     1      -6.402  -0.946  -2.235  1.00  0.00           H  
HETATM  258  H64 UNL     1      -5.345  -2.328  -2.490  1.00  0.00           H  
HETATM  259  H65 UNL     1      -7.710  -2.534  -3.421  1.00  0.00           H  
HETATM  260  H66 UNL     1      -8.386  -2.237  -1.843  1.00  0.00           H  
HETATM  261  H67 UNL     1      -8.781  -4.491  -2.021  1.00  0.00           H  
HETATM  262  H68 UNL     1      -4.985  -4.669  -2.820  1.00  0.00           H  
HETATM  263  H69 UNL     1      -4.888  -5.911  -1.532  1.00  0.00           H  
HETATM  264  H70 UNL     1      -5.019  -4.230  -1.100  1.00  0.00           H  
HETATM  265  H71 UNL     1      -7.069  -6.819  -0.444  1.00  0.00           H  
HETATM  266  H72 UNL     1      -8.474  -6.470  -1.456  1.00  0.00           H  
HETATM  267  H73 UNL     1      -7.563  -8.559  -2.133  1.00  0.00           H  
HETATM  268  H74 UNL     1      -7.513  -7.376  -3.429  1.00  0.00           H  
HETATM  269  H75 UNL     1      -5.069  -7.156  -3.454  1.00  0.00           H  
HETATM  270  H76 UNL     1      -6.410 -10.100  -1.528  1.00  0.00           H  
HETATM  271  H77 UNL     1      -5.150  -9.612  -0.289  1.00  0.00           H  
HETATM  272  H78 UNL     1      -4.775 -10.791  -1.585  1.00  0.00           H  
HETATM  273  H79 UNL     1      -3.184  -8.212  -3.533  1.00  0.00           H  
HETATM  274  H80 UNL     1      -3.253  -9.925  -3.027  1.00  0.00           H  
HETATM  275  H81 UNL     1      -2.780  -9.590  -0.808  1.00  0.00           H  
HETATM  276  H82 UNL     1      -3.181  -7.884  -0.834  1.00  0.00           H  
HETATM  277  H83 UNL     1      -0.723  -8.120  -0.437  1.00  0.00           H  
HETATM  278  H84 UNL     1      -1.029  -7.970  -4.414  1.00  0.00           H  
HETATM  279  H85 UNL     1      -1.285  -9.720  -3.828  1.00  0.00           H  
HETATM  280  H86 UNL     1       0.272  -9.152  -4.353  1.00  0.00           H  
HETATM  281  H87 UNL     1       1.186  -7.545  -1.172  1.00  0.00           H  
HETATM  282  H88 UNL     1       1.804  -8.719  -2.391  1.00  0.00           H  
HETATM  283  H89 UNL     1       0.156  -6.167  -3.007  1.00  0.00           H  
HETATM  284  H90 UNL     1       0.888  -7.305  -4.185  1.00  0.00           H  
HETATM  285  H91 UNL     1       1.999  -5.151  -4.262  1.00  0.00           H  
HETATM  286  H92 UNL     1       2.882  -6.018  -0.645  1.00  0.00           H  
HETATM  287  H93 UNL     1       3.545  -7.429  -1.607  1.00  0.00           H  
HETATM  288  H94 UNL     1       4.582  -5.999  -1.126  1.00  0.00           H  
HETATM  289  H95 UNL     1       4.319  -3.721  -2.208  1.00  0.00           H  
HETATM  290  H96 UNL     1       5.073  -4.822  -3.406  1.00  0.00           H  
HETATM  291  H97 UNL     1       3.390  -4.370  -5.116  1.00  0.00           H  
HETATM  292  H98 UNL     1       2.442  -3.398  -3.950  1.00  0.00           H  
HETATM  293  H99 UNL     1       4.098  -1.501  -4.041  1.00  0.00           H  
HETATM  294  HA0 UNL     1       5.413  -3.138  -7.627  1.00  0.00           H  
HETATM  295  HA1 UNL     1       4.933  -4.330  -6.422  1.00  0.00           H  
HETATM  296  HA2 UNL     1       3.671  -3.461  -7.441  1.00  0.00           H  
HETATM  297  HA3 UNL     1       4.679  -0.131  -5.591  1.00  0.00           H  
HETATM  298  HA4 UNL     1       5.989  -0.751  -6.641  1.00  0.00           H  
HETATM  299  HA5 UNL     1       3.004  -0.704  -7.190  1.00  0.00           H  
HETATM  300  HA6 UNL     1       4.159  -1.335  -8.373  1.00  0.00           H  
HETATM  301  HA7 UNL     1       3.783   1.645  -7.400  1.00  0.00           H  
HETATM  302  HA8 UNL     1       6.092   0.685 -10.669  1.00  0.00           H  
HETATM  303  HA9 UNL     1       5.537  -0.682  -9.677  1.00  0.00           H  
HETATM  304  HB0 UNL     1       4.446   0.010 -10.991  1.00  0.00           H  
HETATM  305  HB1 UNL     1       4.106   3.240  -8.754  1.00  0.00           H  
HETATM  306  HB2 UNL     1       5.583   3.083  -9.702  1.00  0.00           H  
HETATM  307  HB3 UNL     1       3.773   3.981 -11.134  1.00  0.00           H  
HETATM  308  HB4 UNL     1       4.392   2.431 -11.732  1.00  0.00           H  
HETATM  309  HB5 UNL     1       2.347   1.267 -10.954  1.00  0.00           H  
HETATM  310  HB6 UNL     1       0.638   5.077 -10.696  1.00  0.00           H  
HETATM  311  HB7 UNL     1       2.260   4.763  -9.966  1.00  0.00           H  
HETATM  312  HB8 UNL     1       2.065   4.961 -11.795  1.00  0.00           H  
HETATM  313  HB9 UNL     1      -0.481   3.155 -11.935  1.00  0.00           H  
HETATM  314  HC0 UNL     1      -0.086   1.548 -11.333  1.00  0.00           H  
HETATM  315  HC1 UNL     1      -0.729   4.054  -9.628  1.00  0.00           H  
HETATM  316  HC2 UNL     1      -1.886   2.759 -10.007  1.00  0.00           H  
HETATM  317  HC3 UNL     1       0.736   2.009  -8.566  1.00  0.00           H  
HETATM  318  HC4 UNL     1      -3.217   1.624  -7.186  1.00  0.00           H  
HETATM  319  HC5 UNL     1      -2.986   1.381  -8.989  1.00  0.00           H  
HETATM  320  HC6 UNL     1      -2.814   3.027  -8.218  1.00  0.00           H  
HETATM  321  HC7 UNL     1       0.293   0.604  -6.791  1.00  0.00           H  
HETATM  322  HC8 UNL     1      -0.974   1.376  -5.796  1.00  0.00           H  
HETATM  323  HC9 UNL     1      -1.275  -1.086  -5.763  1.00  0.00           H  
HETATM  324  HD0 UNL     1      -2.656  -0.267  -6.530  1.00  0.00           H  
HETATM  325  HD1 UNL     1      -1.780  -1.057  -8.863  1.00  0.00           H  
HETATM  326  HD2 UNL     1       0.228  -2.433  -5.934  1.00  0.00           H  
HETATM  327  HD3 UNL     1      -0.213  -4.145  -6.382  1.00  0.00           H  
HETATM  328  HD4 UNL     1      -1.411  -3.099  -5.594  1.00  0.00           H  
HETATM  329  HD5 UNL     1      -1.638  -4.495  -8.536  1.00  0.00           H  
HETATM  330  HD6 UNL     1      -1.590  -3.143  -9.675  1.00  0.00           H  
HETATM  331  HD7 UNL     1       0.763  -4.597  -8.317  1.00  0.00           H  
HETATM  332  HD8 UNL     1       0.172  -4.938  -9.941  1.00  0.00           H  
HETATM  333  HD9 UNL     1       1.583  -2.249  -9.100  1.00  0.00           H  
HETATM  334  HE0 UNL     1       1.642  -4.066 -12.869  1.00  0.00           H  
HETATM  335  HE1 UNL     1       1.633  -5.232 -11.501  1.00  0.00           H  
HETATM  336  HE2 UNL     1       0.152  -4.214 -11.910  1.00  0.00           H  
HETATM  337  HE3 UNL     1       2.632  -2.136 -12.618  1.00  0.00           H  
HETATM  338  HE4 UNL     1       2.337  -1.094 -11.150  1.00  0.00           H  
HETATM  339  HE5 UNL     1       3.673  -2.276 -11.182  1.00  0.00           H  
HETATM  340  HE6 UNL     1      -0.404   7.244  -2.582  1.00  0.00           H  
HETATM  341  HE7 UNL     1       2.084   6.209  -3.952  1.00  0.00           H  
HETATM  342  HE8 UNL     1       2.224   9.300  -5.649  1.00  0.00           H  
HETATM  343  HE9 UNL     1       3.305   9.334  -4.156  1.00  0.00           H  
HETATM  344  HF0 UNL     1       3.214   7.888  -5.171  1.00  0.00           H  
HETATM  345  HF1 UNL     1       1.808   5.710  -1.350  1.00  0.00           H  
HETATM  346  HF2 UNL     1      -0.064   7.716  -0.841  1.00  0.00           H  
HETATM  347  HF3 UNL     1      -1.563   5.475   3.984  1.00  0.00           H  
HETATM  348  HF4 UNL     1       0.104   6.847   4.759  1.00  0.00           H  
HETATM  349  HF5 UNL     1       1.469   5.990   4.052  1.00  0.00           H  
HETATM  350  HF6 UNL     1      -0.385   4.805   5.923  1.00  0.00           H  
HETATM  351  HF7 UNL     1       0.266   3.656   2.421  1.00  0.00           H  
HETATM  352  HF8 UNL     1       1.318   2.601   2.894  1.00  0.00           H  
HETATM  353  HF9 UNL     1       1.612   1.341   1.901  1.00  0.00           H  
HETATM  354  HG0 UNL     1       2.119  -0.893   1.173  1.00  0.00           H  
HETATM  355  HG1 UNL     1       0.436  -0.364   1.160  1.00  0.00           H  
HETATM  356  HG2 UNL     1       2.556  -2.325   3.561  1.00  0.00           H  
HETATM  357  HG3 UNL     1       0.349  -4.097   5.566  1.00  0.00           H  
HETATM  358  HG4 UNL     1       2.072  -1.901   6.925  1.00  0.00           H  
HETATM  359  HG5 UNL     1       1.595  -3.475   7.623  1.00  0.00           H  
HETATM  360  HG6 UNL     1      -0.172  -1.397   6.624  1.00  0.00           H  
HETATM  361  HG7 UNL     1       3.331  -3.283   5.183  1.00  0.00           H  
HETATM  362  HG8 UNL     1       1.978  -5.598   6.291  1.00  0.00           H  
HETATM  363  HG9 UNL     1       1.889  -5.825   4.272  1.00  0.00           H  
HETATM  364  HH0 UNL     1       3.091  -6.932   3.911  1.00  0.00           H  
HETATM  365  HH1 UNL     1       4.226  -8.771   1.357  1.00  0.00           H  
HETATM  366  HH2 UNL     1       1.721  -8.154   2.984  1.00  0.00           H  
HETATM  367  HH3 UNL     1       1.885  -8.448   1.161  1.00  0.00           H  
HETATM  368  HH4 UNL     1       1.123 -10.219   2.300  1.00  0.00           H  
HETATM  369  HH5 UNL     1       3.571  -9.443   4.034  1.00  0.00           H  
HETATM  370  HH6 UNL     1       5.855  -9.753   2.384  1.00  0.00           H  
HETATM  371  HH7 UNL     1       6.236  -8.442   4.414  1.00  0.00           H  
HETATM  372  HH8 UNL     1       5.199  -7.919   6.402  1.00  0.00           H  
HETATM  373  HH9 UNL     1       6.037  -6.436   3.247  1.00  0.00           H  
HETATM  374  HI0 UNL     1       7.047  -5.229   3.975  1.00  0.00           H  
HETATM  375  HI1 UNL     1       7.332  -1.872   4.940  1.00  0.00           H  
HETATM  376  HI2 UNL     1       8.222  -2.095   2.615  1.00  0.00           H  
HETATM  377  HI3 UNL     1       6.401  -1.928   2.664  1.00  0.00           H  
HETATM  378  HI4 UNL     1       7.314  -3.653   1.270  1.00  0.00           H  
HETATM  379  HI5 UNL     1       8.888  -4.242   3.886  1.00  0.00           H  
HETATM  380  HI6 UNL     1       9.851  -2.269   3.885  1.00  0.00           H  
HETATM  381  HI7 UNL     1       8.544  -3.486   6.867  1.00  0.00           H  
HETATM  382  HI8 UNL     1       9.695  -5.697   6.870  1.00  0.00           H  
HETATM  383  HI9 UNL     1       6.893  -5.027   7.059  1.00  0.00           H  
HETATM  384  HJ0 UNL     1       7.958  -6.852   7.039  1.00  0.00           H  
HETATM  385  HJ1 UNL     1       0.401  -4.434   3.109  1.00  0.00           H  
HETATM  386  HJ2 UNL     1       2.804  -3.745   1.689  1.00  0.00           H  
HETATM  387  HJ3 UNL     1       3.082  -0.136   4.137  1.00  0.00           H  
HETATM  388  HJ4 UNL     1       4.015  -0.857   2.393  1.00  0.00           H  
HETATM  389  HJ5 UNL     1       3.057   2.722   2.978  1.00  0.00           H  
HETATM  390  HJ6 UNL     1       4.325   4.102   4.431  1.00  0.00           H  
HETATM  391  HJ7 UNL     1       7.080   1.800   5.868  1.00  0.00           H  
HETATM  392  HJ8 UNL     1       8.579   4.260   4.863  1.00  0.00           H  
HETATM  393  HJ9 UNL     1       8.435   3.719   6.629  1.00  0.00           H  
HETATM  394  HK0 UNL     1       9.255   1.665   5.664  1.00  0.00           H  
HETATM  395  HK1 UNL     1       8.448   1.857   3.619  1.00  0.00           H  
HETATM  396  HK2 UNL     1       7.119   0.284   3.028  1.00  0.00           H  
HETATM  397  HK3 UNL     1       6.512   2.104   1.842  1.00  0.00           H  
HETATM  398  HK4 UNL     1       7.525   4.091   1.314  1.00  0.00           H  
HETATM  399  HK5 UNL     1       4.778   3.690   2.426  1.00  0.00           H  
HETATM  400  HK6 UNL     1       4.169   5.774   3.278  1.00  0.00           H  
HETATM  401  HK7 UNL     1       7.517   6.312   4.506  1.00  0.00           H  
HETATM  402  HK8 UNL     1       8.139   8.693   5.291  1.00  0.00           H  
HETATM  403  HK9 UNL     1       6.417   9.059   5.154  1.00  0.00           H  
HETATM  404  HL0 UNL     1       7.087   6.799   6.769  1.00  0.00           H  
HETATM  405  HL1 UNL     1       7.268   8.962   3.044  1.00  0.00           H  
HETATM  406  HL2 UNL     1       9.022   6.830   3.436  1.00  0.00           H  
HETATM  407  HL3 UNL     1       7.288   6.466   1.343  1.00  0.00           H  
HETATM  408  HL4 UNL     1       6.597   9.231   1.194  1.00  0.00           H  
HETATM  409  HL5 UNL     1       4.793   6.426   1.225  1.00  0.00           H  
HETATM  410  HL6 UNL     1       2.863   7.589   1.142  1.00  0.00           H  
HETATM  411  HL7 UNL     1       4.009   9.117   3.935  1.00  0.00           H  
HETATM  412  HL8 UNL     1       1.134   9.327   5.016  1.00  0.00           H  
HETATM  413  HL9 UNL     1       2.560   9.989   5.832  1.00  0.00           H  
HETATM  414  HM0 UNL     1       2.316   8.049   6.802  1.00  0.00           H  
HETATM  415  HM1 UNL     1       1.689  10.961   3.121  1.00  0.00           H  
HETATM  416  HM2 UNL     1       3.474  12.398   3.817  1.00  0.00           H  
HETATM  417  HM3 UNL     1       4.629  10.875   2.316  1.00  0.00           H  
HETATM  418  HM4 UNL     1       2.202  12.148   1.611  1.00  0.00           H  
HETATM  419  HM5 UNL     1       4.105   9.668   0.401  1.00  0.00           H  
HETATM  420  HM6 UNL     1       1.299   9.597   1.186  1.00  0.00           H  
HETATM  421  HM7 UNL     1       2.417   3.215   5.119  1.00  0.00           H  
HETATM  422  HM8 UNL     1       1.967   1.676   6.628  1.00  0.00           H  
HETATM  423  HM9 UNL     1      -2.524   3.567   3.525  1.00  0.00           H  
HETATM  424  HN0 UNL     1      -2.323   1.986   1.477  1.00  0.00           H  
CONECT    1    2  195  196  197
CONECT    2    3    3    4
CONECT    4    5  198
CONECT    5    6  193  199
CONECT    6    7  110  200
CONECT    7    8
CONECT    8    9  108  201
CONECT    9   10   12  202
CONECT   10   11  203  204
CONECT   11  205
CONECT   12   13
CONECT   13   14  103  206
CONECT   14   15
CONECT   15   16   16   17   18
CONECT   17  207
CONECT   18   19
CONECT   19   20   20   21   22
CONECT   21  208
CONECT   22   23
CONECT   23   24  209  210
CONECT   24   25  211  212
CONECT   25   26   27  213
CONECT   26  214  215  216
CONECT   27   28  217  218
CONECT   28   29  219  220
CONECT   29   30   30  221
CONECT   30   31   32
CONECT   31  222  223  224
CONECT   32   33  225  226
CONECT   33   34  227  228
CONECT   34   35   35  229
CONECT   35   36   37
CONECT   36  230  231  232
CONECT   37   38  233  234
CONECT   38   39  235  236
CONECT   39   40   40  237
CONECT   40   41   42
CONECT   41  238  239  240
CONECT   42   43  241  242
CONECT   43   44  243  244
CONECT   44   45   45  245
CONECT   45   46   47
CONECT   46  246  247  248
CONECT   47   48  249  250
CONECT   48   49  251  252
CONECT   49   50   50  253
CONECT   50   51   52
CONECT   51  254  255  256
CONECT   52   53  257  258
CONECT   53   54  259  260
CONECT   54   55   55  261
CONECT   55   56   57
CONECT   56  262  263  264
CONECT   57   58  265  266
CONECT   58   59  267  268
CONECT   59   60   60  269
CONECT   60   61   62
CONECT   61  270  271  272
CONECT   62   63  273  274
CONECT   63   64  275  276
CONECT   64   65   65  277
CONECT   65   66   67
CONECT   66  278  279  280
CONECT   67   68  281  282
CONECT   68   69  283  284
CONECT   69   70   70  285
CONECT   70   71   72
CONECT   71  286  287  288
CONECT   72   73  289  290
CONECT   73   74  291  292
CONECT   74   75   75  293
CONECT   75   76   77
CONECT   76  294  295  296
CONECT   77   78  297  298
CONECT   78   79  299  300
CONECT   79   80   80  301
CONECT   80   81   82
CONECT   81  302  303  304
CONECT   82   83  305  306
CONECT   83   84  307  308
CONECT   84   85   85  309
CONECT   85   86   87
CONECT   86  310  311  312
CONECT   87   88  313  314
CONECT   88   89  315  316
CONECT   89   90   90  317
CONECT   90   91   92
CONECT   91  318  319  320
CONECT   92   93  321  322
CONECT   93   94  323  324
CONECT   94   95   95  325
CONECT   95   96   97
CONECT   96  326  327  328
CONECT   97   98  329  330
CONECT   98   99  331  332
CONECT   99  100  100  333
CONECT  100  101  102
CONECT  101  334  335  336
CONECT  102  337  338  339
CONECT  103  104  108  340
CONECT  104  105  341
CONECT  105  106  107  107
CONECT  106  342  343  344
CONECT  108  109  345
CONECT  109  346
CONECT  110  111
CONECT  111  112  114  347
CONECT  112  113  348  349
CONECT  113  350
CONECT  114  115  193  351
CONECT  115  116
CONECT  116  117  191  352
CONECT  117  118
CONECT  118  119  154  353
CONECT  119  120  354  355
CONECT  120  121
CONECT  121  122  152  356
CONECT  122  123
CONECT  123  124  126  357
CONECT  124  125  358  359
CONECT  125  360
CONECT  126  127  128  361
CONECT  127  362
CONECT  128  129  152  363
CONECT  129  130
CONECT  130  131  139  364
CONECT  131  132
CONECT  132  133  135  365
CONECT  133  134  366  367
CONECT  134  368
CONECT  135  136  137  369
CONECT  136  370
CONECT  137  138  139  371
CONECT  138  372
CONECT  139  140  373
CONECT  140  141
CONECT  141  142  150  374
CONECT  142  143
CONECT  143  144  146  375
CONECT  144  145  376  377
CONECT  145  378
CONECT  146  147  148  379
CONECT  147  380
CONECT  148  149  150  381
CONECT  149  382
CONECT  150  151  383
CONECT  151  384
CONECT  152  153  385
CONECT  153  386
CONECT  154  155  156  387
CONECT  155  388
CONECT  156  157  191  389
CONECT  157  158
CONECT  158  159  167  390
CONECT  159  160
CONECT  160  161  163  391
CONECT  161  162  392  393
CONECT  162  394
CONECT  163  164  165  395
CONECT  164  396
CONECT  165  166  167  397
CONECT  166  398
CONECT  167  168  399
CONECT  168  169
CONECT  169  170  178  400
CONECT  170  171
CONECT  171  172  174  401
CONECT  172  173  402  403
CONECT  173  404
CONECT  174  175  176  405
CONECT  175  406
CONECT  176  177  178  407
CONECT  177  408
CONECT  178  179  409
CONECT  179  180
CONECT  180  181  189  410
CONECT  181  182
CONECT  182  183  185  411
CONECT  183  184  412  413
CONECT  184  414
CONECT  185  186  187  415
CONECT  186  416
CONECT  187  188  189  417
CONECT  188  418
CONECT  189  190  419
CONECT  190  420
CONECT  191  192  421
CONECT  192  422
CONECT  193  194  423
CONECT  194  424
END

HMDB0012123
     RDKit          3D
(Mannosyl)7-(N-acetylglucosaminyl)2-diphosphodolichol
424432  0  0  0  0  0  0  0  0999 V2000
   -5.2168    6.7502    1.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8058    6.2645    1.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1113    7.1802    1.0289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3813    4.9766    1.8550 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1253    4.3440    1.6040 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0398    5.3719    1.3050 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0538    4.7173    0.5296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1855    4.9482   -0.8260 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1715    3.7806   -1.6921 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2645    2.4351   -1.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3401    1.4130   -1.9184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1990    3.9824   -2.9801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5059    5.2627   -3.3359 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8705    5.5248   -3.2385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6827    5.4898   -4.6837 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.4238    4.1340   -5.3327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1906    6.6486   -5.8014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3384    5.6837   -4.3687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0639    4.2832   -3.7776 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.0714    3.3335   -3.2095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8064    3.4842   -5.0884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3072    4.6723   -2.6785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0503    3.9656   -1.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0453    4.2359   -0.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4603    3.8913   -0.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3237    4.2620    0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7294    2.5145   -1.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3083    1.3885   -0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8404    1.3465    1.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6017    0.4001    1.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0037   -0.7745    0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0871    0.3694    2.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6188    1.4634    3.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1795    1.5339    4.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7698    1.7392    5.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8798    1.8811    6.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3666    1.8415    5.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9247    0.9076    6.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9533   -0.5268    6.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8289   -1.2285    6.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5958   -0.5032    7.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6806   -2.6771    6.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8211   -3.4463    6.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1078   -3.1454    4.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0643   -4.1459    3.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7350   -5.5258    4.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2938   -3.9783    2.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5579   -2.5549    1.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7990   -2.5572    0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9968   -1.9712   -0.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7956   -1.2653    0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2523   -2.0294   -1.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4693   -2.7632   -2.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6705   -4.1685   -2.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8421   -5.1737   -1.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4003   -4.9537   -1.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3448   -6.5395   -1.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0224   -7.6316   -2.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6045   -7.8443   -2.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8439   -8.8256   -2.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3511   -9.8488   -1.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3612   -8.8468   -2.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6134   -8.6510   -1.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1806   -8.3994   -1.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3371   -8.4400   -2.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6698   -8.7940   -3.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1302   -7.9031   -2.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1370   -6.7977   -3.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1649   -5.8241   -3.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2431   -5.5544   -2.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5741   -6.3551   -1.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1201   -4.3420   -3.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5140   -3.6559   -4.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0809   -2.3902   -4.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5784   -2.2560   -5.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6105   -3.3686   -6.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9350   -0.8431   -6.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0639   -0.5558   -7.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1516    0.8099   -8.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6420    1.2032   -9.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1780    0.2237  -10.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5693    2.6718   -9.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8320    2.8873  -10.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4704    2.3260  -10.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4020    3.0818  -10.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6032    4.5825  -10.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072    2.6192  -11.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8182    2.9733   -9.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3175    2.1643   -8.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2102    1.6595   -7.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6660    1.9436   -8.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8166    0.7798   -6.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5410   -0.5087   -6.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4670   -1.3955   -7.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0134   -2.6377   -7.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5863   -3.0836   -6.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0247   -3.5858   -8.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3230   -4.1016   -9.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2479   -3.0598   -9.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6985   -3.1331  -10.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2527   -4.2538  -11.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6193   -2.1150  -11.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2860    6.3550   -2.7298 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3559    6.8768   -3.5706 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4892    8.2363   -3.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5941    8.7210   -4.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6713    9.1272   -3.5240 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7879    6.0634   -1.3164 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6948    7.1767   -0.5017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4876    5.9484    2.3565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5392    5.2420    3.5634 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4684    5.8071    4.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5102    5.1361    5.7129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4491    3.8052    3.2753 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1002    2.9456    4.3235 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9701    2.2169    3.9232 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6424    0.8744    3.5722 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6479    0.4791    2.6884 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2476   -0.7181    1.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8152   -1.8129    2.4910 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5117   -2.5695    3.3532 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8709   -2.3606    4.6224 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1673   -3.3204    5.5370 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2895   -2.6946    6.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1153   -2.0652    7.3194 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5073   -4.0016    5.2548 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7280   -4.9418    6.2865 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3054   -4.8110    3.9996 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5752   -5.0165    3.3754 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8835   -6.3472    3.3648 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9441   -6.9365    2.0979 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7667   -8.2963    2.2836 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2872   -8.6576    2.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1058  -10.0338    2.3689 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4011   -8.9239    3.4603 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1794  -10.0486    3.0301 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815   -8.0828    4.3998 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5696   -8.0954    5.6589 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216   -6.6214    3.9903 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4062   -5.7746    5.0534 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5377   -4.9699    4.9009 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1963   -3.6128    4.8277 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2983   -2.8758    4.4197 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2465   -2.5670    2.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2076   -3.7711    2.2237 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6197   -3.5445    4.6891 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5661   -2.5020    4.7936 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6223   -4.2383    6.0334 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8010   -4.9675    6.1899 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4428   -5.1764    6.0879 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9409   -6.4929    6.1027 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4526   -4.0581    3.0397 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9609   -4.2834    1.7406 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0031    0.5555    3.2309 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

Synonyms

Not Available

Molecular Formula

C₁₃₈H₂₃₀N₂O₅₂P₂

Average Mass

2811.2325

Monoisotopic Mass

2809.488988738

IUPAC Name

{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3S,4S,5R,6R)-6-({[(2S,3S,4S,5R,6R)-4-{[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4-{[(2R,3S,4S,5S,6R)-3-{[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}[({[(6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E,58E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63-hexadecamethyltetrahexaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62-pentadecaen-1-yl]oxy}(hydroxy)phosphoryl)oxy]phosphinic acid

Traditional Name

[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3S,4S,5R,6R)-6-({[(2S,3S,4S,5R,6R)-4-{[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4-{[(2R,3S,4S,5S,6R)-3-{[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy({[(6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E,58E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63-hexadecamethyltetrahexaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62-pentadecaen-1-yl]oxy(hydroxy)phosphoryl}oxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]4CO)O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]4CO)OP(=O)(O)OP(=O)(O)OCCC(C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C138H230N2O52P2/c1-76(2)35-20-36-77(3)37-21-38-78(4)39-22-40-79(5)41-23-42-80(6)43-24-44-81(7)45-25-46-82(8)47-26-48-83(9)49-27-50-84(10)51-28-52-85(11)53-29-54-86(12)55-30-56-87(13)57-31-58-88(14)59-32-60-89(15)61-33-62-90(16)63-34-64-91(17)65-66-174-193(169,170)192-194(171,172)191-131-104(140-93(19)150)113(159)123(101(74-148)182-131)184-130-103(139-92(18)149)112(158)124(100(73-147)181-130)185-135-122(168)126(187-137-129(118(164)109(155)97(70-144)179-137)190-138-128(117(163)108(154)98(71-145)180-138)189-134-120(166)115(161)106(152)95(68-142)177-134)111(157)102(183-135)75-173-132-121(167)125(110(156)99(72-146)175-132)186-136-127(116(162)107(153)96(69-143)178-136)188-133-119(165)114(160)105(151)94(67-141)176-133/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,91,94-138,141-148,151-168H,20-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64-75H2,1-19H3,(H,139,149)(H,140,150)(H,169,170)(H,171,172)/b77-37+,78-39+,79-41+,80-43+,81-45+,82-47+,83-49+,84-51+,85-53+,86-55+,87-57+,88-59+,89-61+,90-63+/t91?,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114+,115+,116+,117+,118+,119+,120+,121+,122+,123-,124-,125+,126+,127+,128+,129+,130+,131+,132+,133-,134-,135+,136-,137-,138-/m1/s1

InChI Key

VNYRSEASZNQGSH-UDMAQEQJSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as polyprenyl phospho carbohydrates. These are polyprenyl phosphates with a carbohydrate moiety attached to it.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Polyprenols

Direct Parent

Polyprenyl phospho carbohydrates

Alternative Parents

Substituents

Polyprenyl phospho oligosaccharide
Polyterpenoid
Polyprenyl phospho carbohydrate
Dolichyl diphosphate
Oligosaccharide phosphate
Polyprenyl monophosphate
Oligosaccharide
Polyprenyl phosphate skeleton
N-acyl-alpha-hexosamine
Glycosyl compound
O-glycosyl compound
Organic pyrophosphate
Monoalkyl phosphate
Organic phosphoric acid derivative
Alkyl phosphate
Oxane
Phosphoric acid ester
Acetamide
Secondary alcohol
Secondary carboxylic acid amide
Carboxamide group
Polyol
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Acetal
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organic oxygen compound
Organopnictogen compound
Primary alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
logP	8.66	ChemAxon
pKa (Strongest Acidic)	1.74	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	49	ChemAxon
Hydrogen Donor Count	30	ChemAxon
Polar Surface Area	843.38 Å²	ChemAxon
Rotatable Bond Count	80	ChemAxon
Refractivity	719.12 m³·mol⁻¹	ChemAxon
Polarizability	308.44 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kf-2204608900-eb5a2ac830c2961a2a6c	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-8306709501-e5abcd1e8244a88f3a94	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-6809708502-ce7c9bd5152eaf456ce2	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0hr4-1491220301-84045fe664fb450083ba	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002e-2875244900-c28d40afca348d53ba0b	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-2962111100-2794ca63b38d5954c007	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0000001690-ec590ce8c64a3b7ecfe9	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-066r-1102201920-1eb42b5ae200f50d86d7	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-4661549320-d0c90470bad32c9391c2	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0gvp-0101104920-03b845faa8db58d4d98c	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03dl-2801714896-0d2fca61b7e31de2e645	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-3121725392-1dfabedf09f621ef015a	2021-09-22	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0012123

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB028787

KNApSAcK ID

Not Available

Chemspider ID

35032407

KEGG Compound ID

Not Available

BioCyc ID

CPD-5166

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53481375

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. doi: 10.1038/35036052. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. doi: 10.1194/jlr.R600022-JLR200. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. doi: 10.1194/jlr.R700005-JLR200. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for (Mannosyl)7-(N-acetylglucosaminyl)2-diphosphodolichol (MMDBc0047829)

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Structure for #<Metabolite:0x00007fdb2643dab0>

3D Structure for #<Metabolite:0x00007fdb2643dab0>