MiMeDB: Showing metabocard for alpha-D-mannosyl-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol (MMDBc0033041)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:32:12 UTC

Update Date

2022-08-31 22:21:04 UTC

Metabolite ID

MMDBc0033041

Metabolite Identification

Common Name

alpha-D-mannosyl-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol

Description

alpha-D-mannosyl-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol belongs to the class of organic compounds known as polyprenyl phospho carbohydrates. These are polyprenyl phosphates with a carbohydrate moiety attached to it. alpha-D-mannosyl-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241222262D          

159162  0  0  0  0            999 V2000
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M  END


  Mrv0541 02241222262D          

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M  END
> <DATABASE_ID>
MMDBc0033041

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C128H212N2O27P2/c1-87(2)43-24-44-88(3)45-25-46-89(4)47-26-48-90(5)49-27-50-91(6)51-28-52-92(7)53-29-54-93(8)55-30-56-94(9)57-31-58-95(10)59-32-60-96(11)61-33-62-97(12)63-34-64-98(13)65-35-66-99(14)67-36-68-100(15)69-37-70-101(16)71-38-72-102(17)73-39-74-103(18)75-40-76-104(19)77-41-78-105(20)79-42-80-106(21)81-82-148-158(144,145)157-159(146,147)156-126-114(130-108(23)136)118(140)122(112(86-134)152-126)153-125-113(129-107(22)135)117(139)123(111(85-133)151-125)154-128-121(143)124(116(138)110(84-132)150-128)155-127-120(142)119(141)115(137)109(83-131)149-127/h43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,106,109-128,131-134,137-143H,24-42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80-86H2,1-23H3,(H,129,135)(H,130,136)(H,144,145)(H,146,147)/b88-45+,89-47+,90-49+,91-51+,92-53-,93-55+,94-57+,95-59+,96-61+,97-63+,98-65+,99-67+,100-69+,101-71-,102-73+,103-75+,104-77+,105-79+/t106?,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119+,120+,121+,122-,123-,124+,125+,126-,127-,128+/m1/s1

> <INCHI_KEY>
JUNJUMRONIXXFR-CGXDBECFSA-N

> <FORMULA>
C128H212N2O27P2

> <MOLECULAR_WEIGHT>
2272.9976

> <EXACT_MASS>
2271.475272612

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
266.9347840783784

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}({[hydroxy({[(6E,10E,14E,18E,22Z,26E,30E,34E,38E,42E,46E,50E,54E,58Z,62E,66E,70E,74E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79-icosamethyloctaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78-nonadecaen-1-yl]oxy})phosphoryl]oxy})phosphinic acid

> <ALOGPS_LOGP>
7.63

> <JCHEM_LOGP>
24.156969005999997

> <ALOGPS_LOGS>
-6.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.171781736830528

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7444953207779372

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6552454516207007

> <JCHEM_POLAR_SURFACE_AREA>
447.6300000000001

> <JCHEM_REFRACTIVITY>
652.2656000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
77

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy({hydroxy[(6E,10E,14E,18E,22Z,26E,30E,34E,38E,42E,46E,50E,54E,58Z,62E,66E,70E,74E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79-icosamethyloctaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78-nonadecaen-1-yl]oxyphosphoryl}oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0     -42.069 -24.222   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0     -46.070 -24.992   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -47.404 -24.222   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -44.736 -24.222   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -47.404 -22.682   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -46.070 -26.532   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -43.403 -24.992   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -48.737 -21.912   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -48.737 -20.372   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -50.071 -19.602   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -50.071 -18.062   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -47.404 -19.602   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -51.405 -17.292   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -51.405 -15.752   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -52.739 -14.982   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -52.739 -13.442   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -50.071 -14.982   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -54.072 -12.672   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -54.072 -11.132   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -55.406 -10.362   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -55.406  -8.822   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -58.073  -5.742   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -52.739 -10.362   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -56.740  -8.052   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -56.740  -6.512   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -58.073  -4.202   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -58.073  -1.122   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -59.407  -1.892   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -58.073   0.418   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -60.741   3.498   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -63.408   8.118   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -66.075  12.738   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -68.743  17.358   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -71.410  21.978   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -74.077  26.598   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -59.407  -3.432   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -76.745  31.218   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -60.741   5.038   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -79.412  35.838   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -63.408   9.658   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -66.075  14.278   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -68.743  18.898   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -71.410  23.518   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -74.077  28.138   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -76.745  32.758   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -59.407   2.728   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -83.413  33.528   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -80.746  35.068   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -62.074   7.348   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -64.742  11.968   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -67.409  16.588   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -84.747  32.758   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -70.076  21.208   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -72.744  25.828   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -75.411  30.448   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -78.078  35.068   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -87.414  35.838   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -82.079  32.758   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -59.407   1.188   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -87.414  37.378   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -55.406  -5.742   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -86.081  35.068   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0     -62.074   5.808   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -64.742  10.428   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0     -67.409  15.048   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0     -70.076  19.668   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0     -72.744  24.288   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0     -75.411  28.908   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0     -78.078  33.528   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0     -80.746  33.528   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0     -90.081  40.458   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0     -86.081  33.528   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0     -88.748  39.688   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0     -90.081  41.998   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0     -88.748  38.148   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0     -60.741  -1.122   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0     -92.749  45.078   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0     -58.073   3.498   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0     -91.415  44.308   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0     -60.741   8.118   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0     -63.408  12.738   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0     -91.415  42.768   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0     -66.075  17.358   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0     -68.743  21.978   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0     -71.410  26.598   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0     -74.077  31.218   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0     -76.745  35.838   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0     -82.079  31.218   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0     -92.749  46.618   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0     -84.747  35.838   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0     -87.414  40.458   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0     -94.082  47.388   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0     -94.082  48.928   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0     -90.081  45.078   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0     -95.416  49.698   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0     -95.416  51.238   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0     -92.749  49.698   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0     -96.750  52.008   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0     -98.084  51.238   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0     -98.084  49.698   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0     -99.417  52.008   0.000  0.00  0.00           C+0
HETATM  102  P   UNK     0     -38.068 -24.992   0.000  0.00  0.00           P+0
HETATM  103  P   UNK     0     -40.735 -24.992   0.000  0.00  0.00           P+0
HETATM  104  O   UNK     0     -39.402 -25.762   0.000  0.00  0.00           O+0
HETATM  105  O   UNK     0     -41.505 -26.325   0.000  0.00  0.00           O+0
HETATM  106  O   UNK     0     -36.734 -24.222   0.000  0.00  0.00           O+0
HETATM  107  O   UNK     0     -37.298 -26.325   0.000  0.00  0.00           O+0
HETATM  108  C   UNK     0     -35.401 -24.992   0.000  0.00  0.00           C+0
HETATM  109  O   UNK     0     -34.067 -24.222   0.000  0.00  0.00           O+0
HETATM  110  C   UNK     0     -32.733 -24.992   0.000  0.00  0.00           C+0
HETATM  111  C   UNK     0     -32.733 -26.532   0.000  0.00  0.00           C+0
HETATM  112  C   UNK     0     -34.067 -27.302   0.000  0.00  0.00           C+0
HETATM  113  C   UNK     0     -35.401 -26.532   0.000  0.00  0.00           C+0
HETATM  114  C   UNK     0     -31.400 -24.222   0.000  0.00  0.00           C+0
HETATM  115  O   UNK     0     -31.400 -27.302   0.000  0.00  0.00           O+0
HETATM  116  O   UNK     0     -34.067 -28.842   0.000  0.00  0.00           O+0
HETATM  117  N   UNK     0     -36.734 -27.302   0.000  0.00  0.00           N+0
HETATM  118  O   UNK     0     -30.066 -24.992   0.000  0.00  0.00           O+0
HETATM  119  C   UNK     0     -31.400 -28.842   0.000  0.00  0.00           C+0
HETATM  120  O   UNK     0     -32.733 -29.612   0.000  0.00  0.00           O+0
HETATM  121  C   UNK     0     -32.733 -31.152   0.000  0.00  0.00           C+0
HETATM  122  C   UNK     0     -31.400 -31.922   0.000  0.00  0.00           C+0
HETATM  123  C   UNK     0     -30.066 -31.152   0.000  0.00  0.00           C+0
HETATM  124  C   UNK     0     -30.066 -29.612   0.000  0.00  0.00           C+0
HETATM  125  C   UNK     0     -34.067 -31.922   0.000  0.00  0.00           C+0
HETATM  126  O   UNK     0     -28.732 -31.922   0.000  0.00  0.00           O+0
HETATM  127  O   UNK     0     -31.400 -33.462   0.000  0.00  0.00           O+0
HETATM  128  N   UNK     0     -28.732 -28.842   0.000  0.00  0.00           N+0
HETATM  129  C   UNK     0     -36.734 -28.842   0.000  0.00  0.00           C+0
HETATM  130  O   UNK     0     -35.401 -29.612   0.000  0.00  0.00           O+0
HETATM  131  C   UNK     0     -38.068 -29.612   0.000  0.00  0.00           C+0
HETATM  132  C   UNK     0     -28.732 -27.302   0.000  0.00  0.00           C+0
HETATM  133  C   UNK     0     -27.399 -26.532   0.000  0.00  0.00           C+0
HETATM  134  O   UNK     0     -30.066 -26.532   0.000  0.00  0.00           O+0
HETATM  135  O   UNK     0     -35.401 -31.152   0.000  0.00  0.00           O+0
HETATM  136  C   UNK     0     -30.066 -34.232   0.000  0.00  0.00           C+0
HETATM  137  O   UNK     0     -28.732 -33.462   0.000  0.00  0.00           O+0
HETATM  138  C   UNK     0     -27.399 -34.232   0.000  0.00  0.00           C+0
HETATM  139  C   UNK     0     -27.399 -35.772   0.000  0.00  0.00           C+0
HETATM  140  C   UNK     0     -28.732 -36.542   0.000  0.00  0.00           C+0
HETATM  141  C   UNK     0     -30.066 -35.772   0.000  0.00  0.00           C+0
HETATM  142  C   UNK     0     -26.065 -33.462   0.000  0.00  0.00           C+0
HETATM  143  O   UNK     0     -28.732 -38.082   0.000  0.00  0.00           O+0
HETATM  144  O   UNK     0     -31.400 -36.542   0.000  0.00  0.00           O+0
HETATM  145  O   UNK     0     -26.065 -36.542   0.000  0.00  0.00           O+0
HETATM  146  O   UNK     0     -24.731 -34.232   0.000  0.00  0.00           O+0
HETATM  147  C   UNK     0     -27.399 -38.852   0.000  0.00  0.00           C+0
HETATM  148  O   UNK     0     -26.065 -38.082   0.000  0.00  0.00           O+0
HETATM  149  C   UNK     0     -24.731 -38.852   0.000  0.00  0.00           C+0
HETATM  150  C   UNK     0     -24.731 -40.392   0.000  0.00  0.00           C+0
HETATM  151  C   UNK     0     -26.065 -41.162   0.000  0.00  0.00           C+0
HETATM  152  C   UNK     0     -27.399 -40.392   0.000  0.00  0.00           C+0
HETATM  153  C   UNK     0     -23.398 -38.082   0.000  0.00  0.00           C+0
HETATM  154  O   UNK     0     -26.065 -42.702   0.000  0.00  0.00           O+0
HETATM  155  O   UNK     0     -28.732 -41.162   0.000  0.00  0.00           O+0
HETATM  156  O   UNK     0     -23.398 -41.162   0.000  0.00  0.00           O+0
HETATM  157  O   UNK     0     -22.064 -38.852   0.000  0.00  0.00           O+0
HETATM  158  O   UNK     0     -38.838 -23.658   0.000  0.00  0.00           O+0
HETATM  159  O   UNK     0     -39.965 -23.658   0.000  0.00  0.00           O+0
CONECT    1    7  103                                                       
CONECT    2    3    4    6                                                  
CONECT    3    2    5                                                       
CONECT    4    2    7                                                       
CONECT    5    3    8                                                       
CONECT    6    2                                                            
CONECT    7    1    4                                                       
CONECT    8    5    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10   13                                                       
CONECT   12    9                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15   18                                                       
CONECT   17   14                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   24                                                       
CONECT   22   25   26                                                       
CONECT   23   19                                                            
CONECT   24   21   25                                                       
CONECT   25   22   24   61                                                  
CONECT   26   22   36                                                       
CONECT   27   28   29                                                       
CONECT   28   27   36   76                                                  
CONECT   29   27   59                                                       
CONECT   30   38   46                                                       
CONECT   31   40   49                                                       
CONECT   32   41   50                                                       
CONECT   33   42   51                                                       
CONECT   34   43   53                                                       
CONECT   35   44   54                                                       
CONECT   36   26   28                                                       
CONECT   37   45   55                                                       
CONECT   38   30   63                                                       
CONECT   39   48   56                                                       
CONECT   40   31   64                                                       
CONECT   41   32   65                                                       
CONECT   42   33   66                                                       
CONECT   43   34   67                                                       
CONECT   44   35   68                                                       
CONECT   45   37   69                                                       
CONECT   46   30   59   78                                                  
CONECT   47   52   58                                                       
CONECT   48   39   70                                                       
CONECT   49   31   63   80                                                  
CONECT   50   32   64   81                                                  
CONECT   51   33   65   83                                                  
CONECT   52   47   72                                                       
CONECT   53   34   66   84                                                  
CONECT   54   35   67   85                                                  
CONECT   55   37   68   86                                                  
CONECT   56   39   69   87                                                  
CONECT   57   60   62                                                       
CONECT   58   47   70   88                                                  
CONECT   59   29   46                                                       
CONECT   60   57   75                                                       
CONECT   61   25                                                            
CONECT   62   57   72   90                                                  
CONECT   63   38   49                                                       
CONECT   64   40   50                                                       
CONECT   65   41   51                                                       
CONECT   66   42   53                                                       
CONECT   67   43   54                                                       
CONECT   68   44   55                                                       
CONECT   69   45   56                                                       
CONECT   70   48   58                                                       
CONECT   71   73   74                                                       
CONECT   72   52   62                                                       
CONECT   73   71   75   91                                                  
CONECT   74   71   82                                                       
CONECT   75   60   73                                                       
CONECT   76   28                                                            
CONECT   77   79   89                                                       
CONECT   78   46                                                            
CONECT   79   77   82   94                                                  
CONECT   80   49                                                            
CONECT   81   50                                                            
CONECT   82   74   79                                                       
CONECT   83   51                                                            
CONECT   84   53                                                            
CONECT   85   54                                                            
CONECT   86   55                                                            
CONECT   87   56                                                            
CONECT   88   58                                                            
CONECT   89   77   92                                                       
CONECT   90   62                                                            
CONECT   91   73                                                            
CONECT   92   89   93                                                       
CONECT   93   92   95   97                                                  
CONECT   94   79                                                            
CONECT   95   93   96                                                       
CONECT   96   95   98                                                       
CONECT   97   93                                                            
CONECT   98   96   99                                                       
CONECT   99   98  100  101                                                  
CONECT  100   99                                                            
CONECT  101   99                                                            
CONECT  102  104  106  107  158                                             
CONECT  103  104  105  159    1                                             
CONECT  104  102  103                                                       
CONECT  105  103                                                            
CONECT  106  102  108                                                       
CONECT  107  102                                                            
CONECT  108  106  109  113                                                  
CONECT  109  108  110                                                       
CONECT  110  109  111  114                                                  
CONECT  111  110  112  115                                                  
CONECT  112  111  113  116                                                  
CONECT  113  112  108  117                                                  
CONECT  114  110  118                                                       
CONECT  115  111  119                                                       
CONECT  116  112                                                            
CONECT  117  113  129                                                       
CONECT  118  114                                                            
CONECT  119  115  120  124                                                  
CONECT  120  119  121                                                       
CONECT  121  120  122  125                                                  
CONECT  122  121  123  127                                                  
CONECT  123  122  124  126                                                  
CONECT  124  123  119  128                                                  
CONECT  125  121  135                                                       
CONECT  126  123                                                            
CONECT  127  122  136                                                       
CONECT  128  124  132                                                       
CONECT  129  117  130  131                                                  
CONECT  130  129                                                            
CONECT  131  129                                                            
CONECT  132  128  133  134                                                  
CONECT  133  132                                                            
CONECT  134  132                                                            
CONECT  135  125                                                            
CONECT  136  127  137  141                                                  
CONECT  137  136  138                                                       
CONECT  138  137  139  142                                                  
CONECT  139  138  140  145                                                  
CONECT  140  139  141  143                                                  
CONECT  141  140  136  144                                                  
CONECT  142  138  146                                                       
CONECT  143  140  147                                                       
CONECT  144  141                                                            
CONECT  145  139                                                            
CONECT  146  142                                                            
CONECT  147  143  148  152                                                  
CONECT  148  147  149                                                       
CONECT  149  148  150  153                                                  
CONECT  150  149  151  156                                                  
CONECT  151  150  152  154                                                  
CONECT  152  151  147  155                                                  
CONECT  153  149  157                                                       
CONECT  154  151                                                            
CONECT  155  152                                                            
CONECT  156  150                                                            
CONECT  157  153                                                            
CONECT  158  102                                                            
CONECT  159  103                                                            
MASTER        0    0    0    0    0    0    0    0  159    0  324    0
END

Synonyms

Value	Source
a-D-Mannosyl-b-D-mannosyldiacetylchitobiosyldiphosphodolichol	Generator
Α-D-mannosyl-β-D-mannosyldiacetylchitobiosyldiphosphodolichol	Generator

Molecular Formula

C₁₂₈H₂₁₂N₂O₂₇P₂

Average Mass

2272.9976

Monoisotopic Mass

2271.475272612

IUPAC Name

{[(2R,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}({[hydroxy({[(6E,10E,14E,18E,22Z,26E,30E,34E,38E,42E,46E,50E,54E,58Z,62E,66E,70E,74E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79-icosamethyloctaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78-nonadecaen-1-yl]oxy})phosphoryl]oxy})phosphinic acid

Traditional Name

[(2R,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy({hydroxy[(6E,10E,14E,18E,22Z,26E,30E,34E,38E,42E,46E,50E,54E,58Z,62E,66E,70E,74E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79-icosamethyloctaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78-nonadecaen-1-yl]oxyphosphoryl}oxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C128H212N2O27P2/c1-87(2)43-24-44-88(3)45-25-46-89(4)47-26-48-90(5)49-27-50-91(6)51-28-52-92(7)53-29-54-93(8)55-30-56-94(9)57-31-58-95(10)59-32-60-96(11)61-33-62-97(12)63-34-64-98(13)65-35-66-99(14)67-36-68-100(15)69-37-70-101(16)71-38-72-102(17)73-39-74-103(18)75-40-76-104(19)77-41-78-105(20)79-42-80-106(21)81-82-148-158(144,145)157-159(146,147)156-126-114(130-108(23)136)118(140)122(112(86-134)152-126)153-125-113(129-107(22)135)117(139)123(111(85-133)151-125)154-128-121(143)124(116(138)110(84-132)150-128)155-127-120(142)119(141)115(137)109(83-131)149-127/h43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,106,109-128,131-134,137-143H,24-42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80-86H2,1-23H3,(H,129,135)(H,130,136)(H,144,145)(H,146,147)/b88-45+,89-47+,90-49+,91-51+,92-53-,93-55+,94-57+,95-59+,96-61+,97-63+,98-65+,99-67+,100-69+,101-71-,102-73+,103-75+,104-77+,105-79+/t106?,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119+,120+,121+,122-,123-,124+,125+,126-,127-,128+/m1/s1

InChI Key

JUNJUMRONIXXFR-CGXDBECFSA-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
O-glycosyl compound
Glycosyl compound
Organic pyrophosphate
Monoalkyl phosphate
Alkyl phosphate
Phosphoric acid ester
Oxane
Organic phosphoric acid derivative
Acetamide
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0014 g/L	ALOGPS
logP	7.63	ALOGPS
logP	24.16	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	1.74	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	447.63 Å²	ChemAxon
Rotatable Bond Count	77	ChemAxon
Refractivity	652.27 m³·mol⁻¹	ChemAxon
Polarizability	266.93 Å³	ChemAxon
Number of Rings	4	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	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-10	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

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
MMDBr0001254	Guanosine diphosphate mannose	Guanosine diphosphate	ALG2, alpha-1,3/1,6-mannosyltransferase		VMH	30371894

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
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]

Showing metabocard for alpha-D-mannosyl-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol (MMDBc0033041)

MOL for #<Metabolite:0x00007fdb503eebc0>

3D MOL for #<Metabolite:0x00007fdb503eebc0>

3D SDF for #<Metabolite:0x00007fdb503eebc0>

3D-SDF for #<Metabolite:0x00007fdb503eebc0>

PDB for #<Metabolite:0x00007fdb503eebc0>

3D PDB for #<Metabolite:0x00007fdb503eebc0>

SMILES for #<Metabolite:0x00007fdb503eebc0>

INCHI for #<Metabolite:0x00007fdb503eebc0>

Structure for #<Metabolite:0x00007fdb503eebc0>

3D Structure for #<Metabolite:0x00007fdb503eebc0>