Showing metabocard for (Mannosyl)8-(N-acetylglucosaminyl)2-diphosphodolichol (MMDBc0047830)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected and Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-11-19 15:44:49 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-09-01 01:59:33 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite ID | MMDBc0047830 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | (Mannosyl)8-(N-acetylglucosaminyl)2-diphosphodolichol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (Mannosyl)8-(N-acetylglucosaminyl)2-diphosphodolichol (Man8GlcNAc2-Dol) is an isoprene-based lipid where an oligosaccharide moiety Man8GlcNAc2 is linked to dolichol lipid via a pyrophosphate linkage. Man8GlcNAc2-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)8-(N-acetylglucosaminyl)2-diphosphodolichol is formed from (Mannosyl)7-(N-acetylglucosaminyl)2-diphosphodolichol via reaction with Dolichyl β-D-mannosyl phosphate. In the next step, one mannose residue is added to Man8GlcNAc2-Dol via reaction with Dolichyl β-D-mannosyl phosphate. (Adapted from Human Cyc) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for #<Metabolite:0x00007fe2b4eb6970>
Mrv0541 02241203442D
205214 0 0 1 0 999 V2000
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192188 1 0 0 0 0
182191 1 0 0 0 0
194193 2 0 0 0 0
195194 1 0 0 0 0
196195 1 0 0 0 0
197193 1 0 0 0 0
188196 1 0 0 0 0
198181 2 0 0 0 0
199198 1 0 0 0 0
200199 1 0 0 0 0
201181 1 0 0 0 0
193200 1 0 0 0 0
202187 2 0 0 0 0
203202 1 0 0 0 0
204203 1 0 0 0 0
205187 1 0 0 0 0
91204 1 0 0 0 0
M END
3D MOL for #<Metabolite:0x00007fe2b4eb6970>HMDB0012124
RDKit 3D
(Mannosyl)8-(N-acetylglucosaminyl)2-diphosphodolichol
445454 0 0 0 0 0 0 0 0999 V2000
7.7271 3.9097 -2.1747 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3707 3.3996 -2.5998 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0111 3.7186 -3.7471 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.3039 2.0866 -1.9932 C 0 0 1 0 0 0 0 0 0 0 0 0
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6.4016 -3.3632 1.4484 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8106 -2.1262 2.4703 P 0 0 0 0 0 5 0 0 0 0 0 0
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5.5602 5.5704 -12.5643 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for #<Metabolite:0x00007fe2b4eb6970>
Mrv0541 02241203442D
205214 0 0 1 0 999 V2000
13.2374 -7.1666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6714 -8.8121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9557 -8.4019 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.3846 -8.3974 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.9531 -7.5768 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.3820 -7.5724 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.6662 -7.1622 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.1003 -8.8076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1030 -9.6326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0952 -7.1576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6637 -6.3372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2424 -8.8166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2426 -10.4666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2426 -11.2916 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5280 -10.0541 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5280 -11.7041 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8136 -10.4666 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8136 -11.2916 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.5280 -9.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <DATABASE_ID>
MMDBc0047830
> <DATABASE_NAME>
MIME
> <SMILES>
OC[C@H]1O[C@H](OC[C@H]2O[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](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C144H240N2O57P2/c1-77(2)35-20-36-78(3)37-21-38-79(4)39-22-40-80(5)41-23-42-81(6)43-24-44-82(7)45-25-46-83(8)47-26-48-84(9)49-27-50-85(10)51-28-52-86(11)53-29-54-87(12)55-30-56-88(13)57-31-58-89(14)59-32-60-90(15)61-33-62-91(16)63-34-64-92(17)65-66-184-204(178,179)203-205(180,181)202-136-106(146-94(19)156)116(166)128(102(74-154)192-136)195-135-105(145-93(18)155)115(165)129(101(73-153)191-135)196-141-127(177)131(198-143-134(122(172)112(162)99(71-151)189-143)201-144-133(121(171)111(161)100(72-152)190-144)200-140-125(175)119(169)109(159)97(69-149)187-140)114(164)104(194-141)76-183-138-126(176)130(113(163)103(193-138)75-182-137-123(173)117(167)107(157)95(67-147)185-137)197-142-132(120(170)110(160)98(70-150)188-142)199-139-124(174)118(168)108(158)96(68-148)186-139/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,92,95-144,147-154,157-177H,20-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64-76H2,1-19H3,(H,145,155)(H,146,156)(H,178,179)(H,180,181)/b78-37+,79-39+,80-41+,81-43+,82-45+,83-47+,84-49+,85-51+,86-53+,87-55+,88-57+,89-59+,90-61+,91-63+/t92?,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+,139-,140-,141+,142-,143-,144-/m1/s1
> <INCHI_KEY>
YRUUGXZUKTWFST-JNAUNXQKSA-N
> <FORMULA>
C144H240N2O57P2
> <MOLECULAR_WEIGHT>
2973.3731
> <EXACT_MASS>
2971.541812168
> <JCHEM_ACCEPTOR_COUNT>
54
> <JCHEM_AVERAGE_POLARIZABILITY>
323.00524737554935
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
33
> <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-({[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)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
> <ALOGPS_LOGP>
3.87
> <JCHEM_LOGP>
6.893098032000005
> <ALOGPS_LOGS>
-5.17
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.171781736375694
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7444953207602145
> <JCHEM_PKA_STRONGEST_BASIC>
-3.9477717037497753
> <JCHEM_POLAR_SURFACE_AREA>
922.5300000000007
> <JCHEM_REFRACTIVITY>
751.5350000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
83
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.02e-02 g/l
> <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-({[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)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
$$$$
3D-SDF for #<Metabolite:0x00007fe2b4eb6970>HMDB0012124
RDKit 3D
(Mannosyl)8-(N-acetylglucosaminyl)2-diphosphodolichol
445454 0 0 0 0 0 0 0 0999 V2000
7.7271 3.9097 -2.1747 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3707 3.3996 -2.5998 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0111 3.7186 -3.7471 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5955 2.6094 -1.7027 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3039 2.0866 -1.9932 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0756 0.6753 -1.6334 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8866 -0.2462 -2.3298 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3607 -1.1566 -1.4363 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8367 -1.3044 -1.2956 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6079 -0.0798 -1.5318 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3660 0.3304 -2.8624 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0113 -1.7634 0.0354 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5891 -3.1115 0.0794 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4016 -3.3632 1.4484 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8106 -2.1262 2.4703 P 0 0 0 0 0 5 0 0 0 0 0 0
7.8722 -1.2141 1.9293 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4224 -2.7695 3.9234 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4099 -1.1923 2.8476 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4933 -1.9614 4.0108 P 0 0 0 0 0 5 0 0 0 0 0 0
4.6520 -1.1243 5.2939 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1077 -3.4969 4.3839 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8449 -2.0540 3.6807 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2547 -0.8451 3.4390 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8033 -0.7835 3.2135 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2178 -1.5467 2.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3860 -3.0204 2.1165 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2562 -1.1997 1.9942 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9715 -1.9099 0.8600 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3776 -1.4951 0.8072 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4606 -2.2394 0.9285 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2789 -3.6860 1.1469 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8156 -1.6220 0.8286 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5714 -1.8418 2.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9101 -1.1627 2.0356 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0381 -1.7824 2.2030 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9779 -3.2733 2.4954 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3765 -1.1954 2.1731 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5340 0.2535 1.9543 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8692 1.0440 3.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1600 2.1555 2.8113 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0195 2.6546 1.4189 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4942 2.8708 3.9684 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0790 4.2513 4.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4352 4.9307 5.2565 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1755 6.2188 5.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5741 6.9542 3.9633 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5490 6.9894 6.2668 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9356 6.3199 7.4381 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6321 5.6987 7.2201 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2618 4.4700 7.3131 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1981 3.3568 7.6851 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8288 4.1264 7.1953 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3167 3.2902 6.1376 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7208 1.8993 5.9331 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9381 0.8862 6.3101 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6362 1.3383 6.9674 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0596 -0.5321 6.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3364 -1.4038 7.2718 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1701 -2.7935 6.8546 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0699 -3.6502 6.4290 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4738 -3.1930 6.3254 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7236 -5.0535 6.1617 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8142 -5.5601 4.7873 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0919 -5.4854 4.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7740 -6.5863 3.8125 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2593 -7.9160 4.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0120 -6.5326 2.9913 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8890 -7.4647 1.7922 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0472 -7.4085 0.9026 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8778 -7.3434 -0.4286 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4784 -7.3352 -0.9161 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0333 -7.2702 -1.3211 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1253 -6.1402 -2.2836 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0762 -6.1423 -3.3052 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3292 -5.1035 -3.6872 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5498 -3.8006 -3.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3103 -5.2533 -4.7526 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9545 -4.8324 -4.3354 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4844 -5.4886 -3.1226 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5121 -6.4211 -3.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8471 -6.8567 -4.3527 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1025 -6.8751 -1.7546 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5977 -6.6993 -1.5216 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3243 -6.9810 -0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6429 -7.9931 0.3868 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0814 -8.9818 -0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4571 -7.9965 1.8526 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9869 -8.0499 2.2944 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9251 -7.8543 3.8041 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6988 -6.9404 4.3590 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6322 -6.1265 3.5218 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5488 -6.6721 5.8367 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2219 -5.2043 6.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9949 -4.8722 7.4367 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7631 -4.0420 8.1337 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9262 -3.4256 7.4282 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5171 -3.6395 9.5360 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6932 -4.0719 10.3890 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5021 -3.6599 11.8111 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3737 -2.8941 12.4304 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1168 -2.5159 13.8679 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6161 -2.3827 11.7960 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3311 -3.4537 -0.5836 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3941 -4.8687 -0.9693 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4733 -5.8119 -0.4413 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5220 -7.2274 -0.8246 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5736 -5.4335 0.3912 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9006 -2.6035 -1.7308 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5479 -2.6613 -1.9838 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7439 0.2854 -1.9613 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7873 1.0314 -1.2273 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4600 0.4639 -1.6478 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3509 0.6226 -3.0262 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9187 2.4324 -1.6981 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9904 3.3804 -1.3438 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3613 3.9564 -2.4158 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6432 4.5989 -2.9840 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0913 5.3461 -4.0536 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0102 5.1530 -5.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0827 3.7298 -5.3095 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7593 3.2513 -6.3739 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9946 2.7543 -5.8459 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8175 2.4756 -6.9016 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3827 3.6631 -7.6289 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1829 3.1340 -8.6836 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6916 4.1819 -9.4415 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0248 4.1516 -9.7030 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5040 5.2858 -10.3313 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1222 6.2942 -9.3967 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1876 6.7106 -8.4511 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4059 6.0127 -11.0811 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0346 6.8819 -11.9796 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5884 4.9727 -11.8049 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5602 5.5704 -12.5643 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9257 4.1030 -10.7777 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5920 4.4986 -10.5574 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1633 1.5386 -7.8969 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0983 0.6115 -8.2716 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9641 0.9053 -7.1662 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3561 -0.0394 -7.9129 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1327 -1.2798 -7.3354 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8481 -1.6812 -7.4339 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3942 -2.0259 -8.6663 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9482 -2.7376 -8.6290 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3580 -3.0504 -9.9197 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2971 -2.8416 -9.5322 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9182 -2.7776 -10.8891 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6947 -2.2737 -9.4736 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5899 -3.0080 -10.2462 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0887 -2.3215 -8.0005 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6879 -3.5792 -7.5818 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6718 -4.3006 -6.9037 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1848 -4.5433 -5.6455 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4440 -5.6964 -5.5297 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8084 -5.8967 -4.1971 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0690 -7.0914 -4.1529 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2057 -6.9316 -5.9423 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4504 -8.0492 -5.6412 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4229 -6.7827 -7.4271 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1975 -7.8344 -7.9342 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0577 -5.4771 -7.7163 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4527 -5.6618 -7.6314 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0084 2.1042 -7.0081 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4210 2.4787 -8.1872 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0283 6.6870 -3.3902 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7162 7.7296 -4.1926 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1577 6.4464 -2.3627 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2813 6.9774 -1.1404 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2903 8.2822 -0.9695 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9350 8.7662 -0.3860 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7229 10.1166 -0.0653 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9560 10.9269 -0.5108 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7027 12.2478 -0.1586 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4594 10.7964 -0.6218 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5553 12.1380 -0.1694 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7696 10.0736 -0.3220 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5991 10.0883 -1.4491 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3548 8.6963 0.0451 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3167 7.7786 0.3207 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2952 7.4213 1.6440 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3666 6.3016 1.7922 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3050 5.9745 3.1299 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1795 5.6137 3.3816 C 0 0 0 0 0 0 0 0 0 0 0 0
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140141 1 0
141142 1 0
142143 1 0
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204444 1 1
205445 1 0
M END
PDB for #<Metabolite:0x00007fe2b4eb6970>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 24.710 -13.378 0.000 0.00 0.00 O+0 HETATM 2 O UNK 0 27.387 -16.449 0.000 0.00 0.00 O+0 HETATM 3 C UNK 0 26.051 -15.684 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 28.718 -15.675 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 26.046 -14.143 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 28.713 -14.135 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 27.377 -13.369 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 30.054 -16.441 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 30.059 -17.981 0.000 0.00 0.00 O+0 HETATM 10 O UNK 0 30.044 -13.361 0.000 0.00 0.00 O+0 HETATM 11 O UNK 0 27.372 -11.829 0.000 0.00 0.00 O+0 HETATM 12 O UNK 0 24.719 -16.458 0.000 0.00 0.00 O+0 HETATM 13 O UNK 0 24.720 -19.538 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 24.720 -21.078 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 23.386 -18.768 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 23.386 -21.848 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 22.052 -19.538 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 22.052 -21.078 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 23.386 -17.228 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 20.718 -18.768 0.000 0.00 0.00 O+0 HETATM 21 O UNK 0 20.718 -21.848 0.000 0.00 0.00 O+0 HETATM 22 O UNK 0 23.386 -23.388 0.000 0.00 0.00 O+0 HETATM 23 O UNK 0 26.053 -21.848 0.000 0.00 0.00 O+0 HETATM 24 O UNK 0 19.385 -19.538 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 19.385 -21.078 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 18.051 -18.768 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 18.051 -21.848 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 16.717 -19.538 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 16.717 -21.078 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 18.051 -17.228 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 19.384 -16.458 0.000 0.00 0.00 O+0 HETATM 32 O UNK 0 15.384 -18.768 0.000 0.00 0.00 O+0 HETATM 33 O UNK 0 15.384 -21.848 0.000 0.00 0.00 O+0 HETATM 34 O UNK 0 18.051 -23.388 0.000 0.00 0.00 O+0 HETATM 35 O UNK 0 15.384 -23.392 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 16.718 -24.160 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 14.051 -24.164 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 16.721 -25.700 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 14.054 -25.704 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 15.388 -26.472 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 12.716 -23.396 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 12.713 -21.856 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 12.721 -26.476 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 15.391 -28.012 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 18.056 -26.468 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 28.723 -23.383 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 30.058 -24.150 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 27.391 -24.155 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 30.061 -25.690 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 27.394 -25.695 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 28.729 -26.463 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 26.056 -23.388 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 26.061 -26.468 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 28.732 -28.003 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 31.396 -26.458 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 31.391 -23.378 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 26.064 -28.010 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 27.400 -28.776 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 24.733 -28.783 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 27.404 -30.316 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 24.737 -30.323 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 26.072 -31.090 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 23.397 -28.017 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 23.393 -26.477 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 23.405 -31.096 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 26.076 -32.630 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 28.739 -31.083 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 27.396 -33.387 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 28.733 -32.623 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 27.390 -34.927 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 30.063 -33.398 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 28.720 -35.703 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 30.057 -34.938 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 26.053 -35.692 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 24.723 -34.916 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 28.714 -37.243 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 31.388 -35.714 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 31.400 -32.634 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 32.745 -34.937 0.000 0.00 0.00 O+0 HETATM 80 C UNK 0 32.738 -33.397 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 34.083 -35.701 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 34.068 -32.621 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 35.413 -34.924 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 35.405 -33.384 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 34.091 -37.241 0.000 0.00 0.00 C+0 HETATM 86 O UNK 0 32.761 -38.017 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 36.750 -35.688 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 36.735 -32.608 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 34.060 -31.081 0.000 0.00 0.00 O+0 HETATM 90 C UNK 0 49.554 -14.969 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 50.863 -14.157 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 50.814 -12.618 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 36.000 -23.064 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 35.322 -24.447 0.000 0.00 0.00 C+0 HETATM 95 O UNK 0 35.141 -21.786 0.000 0.00 0.00 O+0 HETATM 96 C UNK 0 33.786 -24.552 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 33.605 -21.890 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 32.927 -23.273 0.000 0.00 0.00 C+0 HETATM 99 O UNK 0 37.536 -22.960 0.000 0.00 0.00 O+0 HETATM 100 C UNK 0 42.245 -22.700 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 41.567 -24.082 0.000 0.00 0.00 C+0 HETATM 102 O UNK 0 41.388 -21.421 0.000 0.00 0.00 O+0 HETATM 103 C UNK 0 40.030 -24.186 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 39.851 -21.524 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 39.173 -22.907 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 32.746 -20.612 0.000 0.00 0.00 C+0 HETATM 107 O UNK 0 33.424 -19.229 0.000 0.00 0.00 O+0 HETATM 108 O UNK 0 33.108 -25.935 0.000 0.00 0.00 O+0 HETATM 109 N UNK 0 36.181 -25.725 0.000 0.00 0.00 N+0 HETATM 110 O UNK 0 39.351 -25.568 0.000 0.00 0.00 O+0 HETATM 111 N UNK 0 42.424 -25.361 0.000 0.00 0.00 N+0 HETATM 112 O UNK 0 43.692 -22.654 0.000 0.00 0.00 O+0 HETATM 113 C UNK 0 38.994 -20.245 0.000 0.00 0.00 C+0 HETATM 114 O UNK 0 39.672 -18.863 0.000 0.00 0.00 O+0 HETATM 115 C UNK 0 35.503 -27.108 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 36.362 -28.387 0.000 0.00 0.00 C+0 HETATM 117 O UNK 0 33.967 -27.213 0.000 0.00 0.00 O+0 HETATM 118 C UNK 0 41.746 -26.744 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 42.603 -28.023 0.000 0.00 0.00 C+0 HETATM 120 O UNK 0 40.209 -26.847 0.000 0.00 0.00 O+0 HETATM 121 P UNK 0 44.419 -21.296 0.000 0.00 0.00 P+0 HETATM 122 O UNK 0 45.777 -22.023 0.000 0.00 0.00 O+0 HETATM 123 O UNK 0 45.146 -19.939 0.000 0.00 0.00 O+0 HETATM 124 O UNK 0 43.062 -20.569 0.000 0.00 0.00 O+0 HETATM 125 P UNK 0 43.012 -19.030 0.000 0.00 0.00 P+0 HETATM 126 O UNK 0 41.473 -19.079 0.000 0.00 0.00 O+0 HETATM 127 O UNK 0 44.552 -18.981 0.000 0.00 0.00 O+0 HETATM 128 O UNK 0 42.963 -17.491 0.000 0.00 0.00 O+0 HETATM 129 C UNK 0 44.272 -16.679 0.000 0.00 0.00 C+0 HETATM 130 C UNK 0 44.222 -15.139 0.000 0.00 0.00 C+0 HETATM 131 C UNK 0 45.531 -14.327 0.000 0.00 0.00 C+0 HETATM 132 C UNK 0 45.482 -12.788 0.000 0.00 0.00 C+0 HETATM 133 C UNK 0 46.888 -15.054 0.000 0.00 0.00 C+0 HETATM 134 C UNK 0 48.197 -14.242 0.000 0.00 0.00 C+0 HETATM 135 C UNK 0 120.054 -9.463 0.000 0.00 0.00 C+0 HETATM 136 C UNK 0 118.776 -10.322 0.000 0.00 0.00 C+0 HETATM 137 C UNK 0 117.393 -9.644 0.000 0.00 0.00 C+0 HETATM 138 C UNK 0 116.115 -10.502 0.000 0.00 0.00 C+0 HETATM 139 C UNK 0 119.950 -7.927 0.000 0.00 0.00 C+0 HETATM 140 C UNK 0 114.732 -9.824 0.000 0.00 0.00 C+0 HETATM 141 C UNK 0 125.377 -9.102 0.000 0.00 0.00 C+0 HETATM 142 C UNK 0 124.098 -9.961 0.000 0.00 0.00 C+0 HETATM 143 C UNK 0 122.716 -9.283 0.000 0.00 0.00 C+0 HETATM 144 C UNK 0 121.437 -10.141 0.000 0.00 0.00 C+0 HETATM 145 C UNK 0 125.273 -7.566 0.000 0.00 0.00 C+0 HETATM 146 C UNK 0 126.760 -9.780 0.000 0.00 0.00 C+0 HETATM 147 C UNK 0 113.454 -10.683 0.000 0.00 0.00 C+0 HETATM 148 C UNK 0 112.071 -10.005 0.000 0.00 0.00 C+0 HETATM 149 C UNK 0 110.792 -10.863 0.000 0.00 0.00 C+0 HETATM 150 C UNK 0 114.628 -8.288 0.000 0.00 0.00 C+0 HETATM 151 C UNK 0 109.410 -10.185 0.000 0.00 0.00 C+0 HETATM 152 C UNK 0 93.442 -11.269 0.000 0.00 0.00 C+0 HETATM 153 C UNK 0 92.164 -12.127 0.000 0.00 0.00 C+0 HETATM 154 C UNK 0 90.781 -11.449 0.000 0.00 0.00 C+0 HETATM 155 C UNK 0 89.503 -12.307 0.000 0.00 0.00 C+0 HETATM 156 C UNK 0 93.338 -9.732 0.000 0.00 0.00 C+0 HETATM 157 C UNK 0 88.120 -11.630 0.000 0.00 0.00 C+0 HETATM 158 C UNK 0 98.765 -10.907 0.000 0.00 0.00 C+0 HETATM 159 C UNK 0 97.486 -11.766 0.000 0.00 0.00 C+0 HETATM 160 C UNK 0 96.103 -11.088 0.000 0.00 0.00 C+0 HETATM 161 C UNK 0 94.825 -11.946 0.000 0.00 0.00 C+0 HETATM 162 C UNK 0 98.661 -9.371 0.000 0.00 0.00 C+0 HETATM 163 C UNK 0 104.087 -10.546 0.000 0.00 0.00 C+0 HETATM 164 C UNK 0 102.809 -11.405 0.000 0.00 0.00 C+0 HETATM 165 C UNK 0 101.426 -10.727 0.000 0.00 0.00 C+0 HETATM 166 C UNK 0 100.147 -11.585 0.000 0.00 0.00 C+0 HETATM 167 C UNK 0 103.983 -9.010 0.000 0.00 0.00 C+0 HETATM 168 C UNK 0 108.131 -11.044 0.000 0.00 0.00 C+0 HETATM 169 C UNK 0 106.748 -10.366 0.000 0.00 0.00 C+0 HETATM 170 C UNK 0 105.470 -11.224 0.000 0.00 0.00 C+0 HETATM 171 C UNK 0 109.305 -8.649 0.000 0.00 0.00 C+0 HETATM 172 C UNK 0 86.841 -12.488 0.000 0.00 0.00 C+0 HETATM 173 C UNK 0 85.459 -11.810 0.000 0.00 0.00 C+0 HETATM 174 C UNK 0 84.180 -12.669 0.000 0.00 0.00 C+0 HETATM 175 C UNK 0 88.016 -10.093 0.000 0.00 0.00 C+0 HETATM 176 C UNK 0 82.797 -11.991 0.000 0.00 0.00 C+0 HETATM 177 C UNK 0 81.519 -12.849 0.000 0.00 0.00 C+0 HETATM 178 C UNK 0 80.136 -12.171 0.000 0.00 0.00 C+0 HETATM 179 C UNK 0 78.858 -13.030 0.000 0.00 0.00 C+0 HETATM 180 C UNK 0 82.693 -10.454 0.000 0.00 0.00 C+0 HETATM 181 C UNK 0 77.475 -12.352 0.000 0.00 0.00 C+0 HETATM 182 C UNK 0 61.508 -13.435 0.000 0.00 0.00 C+0 HETATM 183 C UNK 0 60.229 -14.293 0.000 0.00 0.00 C+0 HETATM 184 C UNK 0 58.846 -13.615 0.000 0.00 0.00 C+0 HETATM 185 C UNK 0 57.568 -14.474 0.000 0.00 0.00 C+0 HETATM 186 C UNK 0 61.403 -11.898 0.000 0.00 0.00 C+0 HETATM 187 C UNK 0 56.185 -13.796 0.000 0.00 0.00 C+0 HETATM 188 C UNK 0 66.830 -13.074 0.000 0.00 0.00 C+0 HETATM 189 C UNK 0 65.552 -13.932 0.000 0.00 0.00 C+0 HETATM 190 C UNK 0 64.169 -13.254 0.000 0.00 0.00 C+0 HETATM 191 C UNK 0 62.890 -14.113 0.000 0.00 0.00 C+0 HETATM 192 C UNK 0 66.726 -11.537 0.000 0.00 0.00 C+0 HETATM 193 C UNK 0 72.153 -12.713 0.000 0.00 0.00 C+0 HETATM 194 C UNK 0 70.874 -13.571 0.000 0.00 0.00 C+0 HETATM 195 C UNK 0 69.491 -12.893 0.000 0.00 0.00 C+0 HETATM 196 C UNK 0 68.213 -13.752 0.000 0.00 0.00 C+0 HETATM 197 C UNK 0 72.048 -11.176 0.000 0.00 0.00 C+0 HETATM 198 C UNK 0 76.197 -13.210 0.000 0.00 0.00 C+0 HETATM 199 C UNK 0 74.814 -12.532 0.000 0.00 0.00 C+0 HETATM 200 C UNK 0 73.535 -13.391 0.000 0.00 0.00 C+0 HETATM 201 C UNK 0 77.371 -10.815 0.000 0.00 0.00 C+0 HETATM 202 C UNK 0 54.907 -14.654 0.000 0.00 0.00 C+0 HETATM 203 C UNK 0 53.524 -13.976 0.000 0.00 0.00 C+0 HETATM 204 C UNK 0 52.246 -14.835 0.000 0.00 0.00 C+0 HETATM 205 C UNK 0 56.081 -12.259 0.000 0.00 0.00 C+0 CONECT 1 5 CONECT 2 3 4 CONECT 3 2 5 12 CONECT 4 2 6 8 CONECT 5 3 7 1 CONECT 6 4 7 10 CONECT 7 5 6 11 CONECT 8 4 9 CONECT 9 8 CONECT 10 6 CONECT 11 7 CONECT 12 3 19 CONECT 13 14 15 CONECT 14 13 16 23 CONECT 15 13 17 19 CONECT 16 14 18 22 CONECT 17 15 18 20 CONECT 18 16 17 21 CONECT 19 15 12 CONECT 20 17 CONECT 21 18 25 CONECT 22 16 CONECT 23 14 52 CONECT 24 25 26 CONECT 25 24 27 21 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 36 CONECT 35 36 37 CONECT 36 35 38 34 CONECT 37 35 39 41 CONECT 38 36 40 45 CONECT 39 37 40 43 CONECT 40 38 39 44 CONECT 41 37 42 CONECT 42 41 CONECT 43 39 CONECT 44 40 CONECT 45 38 CONECT 46 47 48 CONECT 47 46 49 56 CONECT 48 46 50 52 CONECT 49 47 51 55 CONECT 50 48 51 53 CONECT 51 49 50 54 CONECT 52 48 23 CONECT 53 50 CONECT 54 51 58 CONECT 55 49 CONECT 56 47 98 CONECT 57 58 59 CONECT 58 57 60 54 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 80 CONECT 79 80 81 CONECT 80 79 82 78 CONECT 81 79 83 85 CONECT 82 80 84 89 CONECT 83 81 84 87 CONECT 84 82 83 88 CONECT 85 81 86 CONECT 86 85 CONECT 87 83 CONECT 88 84 CONECT 89 82 CONECT 90 91 134 CONECT 91 90 92 204 CONECT 92 91 CONECT 93 94 95 99 CONECT 94 93 96 109 CONECT 95 93 97 CONECT 96 94 98 108 CONECT 97 95 98 106 CONECT 98 96 97 56 CONECT 99 93 105 CONECT 100 101 102 112 CONECT 101 100 103 111 CONECT 102 100 104 CONECT 103 101 105 110 CONECT 104 102 105 113 CONECT 105 103 104 99 CONECT 106 97 107 CONECT 107 106 CONECT 108 96 CONECT 109 94 115 CONECT 110 103 CONECT 111 101 118 CONECT 112 100 121 CONECT 113 104 114 CONECT 114 113 CONECT 115 109 116 117 CONECT 116 115 CONECT 117 115 CONECT 118 111 119 120 CONECT 119 118 CONECT 120 118 CONECT 121 122 123 124 112 CONECT 122 121 CONECT 123 121 CONECT 124 121 125 CONECT 125 126 127 128 124 CONECT 126 125 CONECT 127 125 CONECT 128 125 129 CONECT 129 128 130 CONECT 130 129 131 CONECT 131 130 132 133 CONECT 132 131 CONECT 133 131 134 CONECT 134 133 90 CONECT 135 136 139 144 CONECT 136 135 137 CONECT 137 136 138 CONECT 138 137 140 CONECT 139 135 CONECT 140 138 147 150 CONECT 141 142 145 146 CONECT 142 141 143 CONECT 143 142 144 CONECT 144 143 135 CONECT 145 141 CONECT 146 141 CONECT 147 140 148 CONECT 148 147 149 CONECT 149 148 151 CONECT 150 140 CONECT 151 149 168 171 CONECT 152 153 156 161 CONECT 153 152 154 CONECT 154 153 155 CONECT 155 154 157 CONECT 156 152 CONECT 157 155 172 175 CONECT 158 159 162 166 CONECT 159 158 160 CONECT 160 159 161 CONECT 161 160 152 CONECT 162 158 CONECT 163 164 167 170 CONECT 164 163 165 CONECT 165 164 166 CONECT 166 165 158 CONECT 167 163 CONECT 168 151 169 CONECT 169 168 170 CONECT 170 169 163 CONECT 171 151 CONECT 172 157 173 CONECT 173 172 174 CONECT 174 173 176 CONECT 175 157 CONECT 176 174 177 180 CONECT 177 176 178 CONECT 178 177 179 CONECT 179 178 181 CONECT 180 176 CONECT 181 179 198 201 CONECT 182 183 186 191 CONECT 183 182 184 CONECT 184 183 185 CONECT 185 184 187 CONECT 186 182 CONECT 187 185 202 205 CONECT 188 189 192 196 CONECT 189 188 190 CONECT 190 189 191 CONECT 191 190 182 CONECT 192 188 CONECT 193 194 197 200 CONECT 194 193 195 CONECT 195 194 196 CONECT 196 195 188 CONECT 197 193 CONECT 198 181 199 CONECT 199 198 200 CONECT 200 199 193 CONECT 201 181 CONECT 202 187 203 CONECT 203 202 204 CONECT 204 203 91 CONECT 205 187 MASTER 0 0 0 0 0 0 0 0 205 0 428 0 END 3D PDB for #<Metabolite:0x00007fe2b4eb6970>COMPND HMDB0012124 HETATM 1 C1 UNL 1 7.727 3.910 -2.175 1.00 0.00 C HETATM 2 C2 UNL 1 6.371 3.400 -2.600 1.00 0.00 C HETATM 3 O1 UNL 1 6.011 3.719 -3.747 1.00 0.00 O HETATM 4 N1 UNL 1 5.595 2.609 -1.703 1.00 0.00 N HETATM 5 C3 UNL 1 4.304 2.087 -1.993 1.00 0.00 C HETATM 6 C4 UNL 1 4.076 0.675 -1.633 1.00 0.00 C HETATM 7 O2 UNL 1 4.887 -0.246 -2.330 1.00 0.00 O HETATM 8 C5 UNL 1 5.361 -1.157 -1.436 1.00 0.00 C HETATM 9 C6 UNL 1 6.837 -1.304 -1.296 1.00 0.00 C HETATM 10 C7 UNL 1 7.608 -0.080 -1.532 1.00 0.00 C HETATM 11 O3 UNL 1 7.366 0.330 -2.862 1.00 0.00 O HETATM 12 O4 UNL 1 7.011 -1.763 0.035 1.00 0.00 O HETATM 13 C8 UNL 1 6.589 -3.112 0.079 1.00 0.00 C HETATM 14 O5 UNL 1 6.402 -3.363 1.448 1.00 0.00 O HETATM 15 P1 UNL 1 6.811 -2.126 2.470 1.00 0.00 P HETATM 16 O6 UNL 1 7.872 -1.214 1.929 1.00 0.00 O HETATM 17 O7 UNL 1 7.422 -2.770 3.923 1.00 0.00 O HETATM 18 O8 UNL 1 5.410 -1.192 2.848 1.00 0.00 O HETATM 19 P2 UNL 1 4.493 -1.961 4.011 1.00 0.00 P HETATM 20 O9 UNL 1 4.652 -1.124 5.294 1.00 0.00 O HETATM 21 O10 UNL 1 5.108 -3.497 4.384 1.00 0.00 O HETATM 22 O11 UNL 1 2.845 -2.054 3.681 1.00 0.00 O HETATM 23 C9 UNL 1 2.255 -0.845 3.439 1.00 0.00 C HETATM 24 C10 UNL 1 0.803 -0.783 3.214 1.00 0.00 C HETATM 25 C11 UNL 1 0.218 -1.547 2.064 1.00 0.00 C HETATM 26 C12 UNL 1 0.386 -3.020 2.116 1.00 0.00 C HETATM 27 C13 UNL 1 -1.256 -1.200 1.994 1.00 0.00 C HETATM 28 C14 UNL 1 -1.971 -1.910 0.860 1.00 0.00 C HETATM 29 C15 UNL 1 -3.378 -1.495 0.807 1.00 0.00 C HETATM 30 C16 UNL 1 -4.461 -2.239 0.929 1.00 0.00 C HETATM 31 C17 UNL 1 -4.279 -3.686 1.147 1.00 0.00 C HETATM 32 C18 UNL 1 -5.816 -1.622 0.829 1.00 0.00 C HETATM 33 C19 UNL 1 -6.571 -1.842 2.119 1.00 0.00 C HETATM 34 C20 UNL 1 -7.910 -1.163 2.036 1.00 0.00 C HETATM 35 C21 UNL 1 -9.038 -1.782 2.203 1.00 0.00 C HETATM 36 C22 UNL 1 -8.978 -3.273 2.495 1.00 0.00 C HETATM 37 C23 UNL 1 -10.377 -1.195 2.173 1.00 0.00 C HETATM 38 C24 UNL 1 -10.534 0.253 1.954 1.00 0.00 C HETATM 39 C25 UNL 1 -9.869 1.044 3.010 1.00 0.00 C HETATM 40 C26 UNL 1 -9.160 2.155 2.811 1.00 0.00 C HETATM 41 C27 UNL 1 -9.020 2.655 1.419 1.00 0.00 C HETATM 42 C28 UNL 1 -8.494 2.871 3.968 1.00 0.00 C HETATM 43 C29 UNL 1 -9.079 4.251 4.122 1.00 0.00 C HETATM 44 C30 UNL 1 -8.435 4.931 5.257 1.00 0.00 C HETATM 45 C31 UNL 1 -8.176 6.219 5.225 1.00 0.00 C HETATM 46 C32 UNL 1 -8.574 6.954 3.963 1.00 0.00 C HETATM 47 C33 UNL 1 -7.549 6.989 6.267 1.00 0.00 C HETATM 48 C34 UNL 1 -6.936 6.320 7.438 1.00 0.00 C HETATM 49 C35 UNL 1 -5.632 5.699 7.220 1.00 0.00 C HETATM 50 C36 UNL 1 -5.262 4.470 7.313 1.00 0.00 C HETATM 51 C37 UNL 1 -6.198 3.357 7.685 1.00 0.00 C HETATM 52 C38 UNL 1 -3.829 4.126 7.195 1.00 0.00 C HETATM 53 C39 UNL 1 -3.317 3.290 6.138 1.00 0.00 C HETATM 54 C40 UNL 1 -3.721 1.899 5.933 1.00 0.00 C HETATM 55 C41 UNL 1 -2.938 0.886 6.310 1.00 0.00 C HETATM 56 C42 UNL 1 -1.636 1.338 6.967 1.00 0.00 C HETATM 57 C43 UNL 1 -3.060 -0.532 6.059 1.00 0.00 C HETATM 58 C44 UNL 1 -3.336 -1.404 7.272 1.00 0.00 C HETATM 59 C45 UNL 1 -3.170 -2.793 6.855 1.00 0.00 C HETATM 60 C46 UNL 1 -4.070 -3.650 6.429 1.00 0.00 C HETATM 61 C47 UNL 1 -5.474 -3.193 6.325 1.00 0.00 C HETATM 62 C48 UNL 1 -3.724 -5.053 6.162 1.00 0.00 C HETATM 63 C49 UNL 1 -3.814 -5.560 4.787 1.00 0.00 C HETATM 64 C50 UNL 1 -5.092 -5.485 4.078 1.00 0.00 C HETATM 65 C51 UNL 1 -5.774 -6.586 3.813 1.00 0.00 C HETATM 66 C52 UNL 1 -5.259 -7.916 4.238 1.00 0.00 C HETATM 67 C53 UNL 1 -7.012 -6.533 2.991 1.00 0.00 C HETATM 68 C54 UNL 1 -6.889 -7.465 1.792 1.00 0.00 C HETATM 69 C55 UNL 1 -8.047 -7.408 0.903 1.00 0.00 C HETATM 70 C56 UNL 1 -7.878 -7.343 -0.429 1.00 0.00 C HETATM 71 C57 UNL 1 -6.478 -7.335 -0.916 1.00 0.00 C HETATM 72 C58 UNL 1 -9.033 -7.270 -1.321 1.00 0.00 C HETATM 73 C59 UNL 1 -9.125 -6.140 -2.284 1.00 0.00 C HETATM 74 C60 UNL 1 -8.076 -6.142 -3.305 1.00 0.00 C HETATM 75 C61 UNL 1 -7.329 -5.104 -3.687 1.00 0.00 C HETATM 76 C62 UNL 1 -7.550 -3.801 -3.032 1.00 0.00 C HETATM 77 C63 UNL 1 -6.310 -5.253 -4.753 1.00 0.00 C HETATM 78 C64 UNL 1 -4.955 -4.832 -4.335 1.00 0.00 C HETATM 79 C65 UNL 1 -4.484 -5.489 -3.123 1.00 0.00 C HETATM 80 C66 UNL 1 -3.512 -6.421 -3.103 1.00 0.00 C HETATM 81 C67 UNL 1 -2.847 -6.857 -4.353 1.00 0.00 C HETATM 82 C68 UNL 1 -3.102 -6.875 -1.755 1.00 0.00 C HETATM 83 C69 UNL 1 -1.598 -6.699 -1.522 1.00 0.00 C HETATM 84 C70 UNL 1 -1.324 -6.981 -0.106 1.00 0.00 C HETATM 85 C71 UNL 1 -0.643 -7.993 0.387 1.00 0.00 C HETATM 86 C72 UNL 1 -0.081 -8.982 -0.554 1.00 0.00 C HETATM 87 C73 UNL 1 -0.457 -7.997 1.853 1.00 0.00 C HETATM 88 C74 UNL 1 0.987 -8.050 2.294 1.00 0.00 C HETATM 89 C75 UNL 1 0.925 -7.854 3.804 1.00 0.00 C HETATM 90 C76 UNL 1 1.699 -6.940 4.359 1.00 0.00 C HETATM 91 C77 UNL 1 2.632 -6.127 3.522 1.00 0.00 C HETATM 92 C78 UNL 1 1.549 -6.672 5.837 1.00 0.00 C HETATM 93 C79 UNL 1 1.222 -5.204 6.019 1.00 0.00 C HETATM 94 C80 UNL 1 0.995 -4.872 7.437 1.00 0.00 C HETATM 95 C81 UNL 1 1.763 -4.042 8.134 1.00 0.00 C HETATM 96 C82 UNL 1 2.926 -3.426 7.428 1.00 0.00 C HETATM 97 C83 UNL 1 1.517 -3.639 9.536 1.00 0.00 C HETATM 98 C84 UNL 1 2.693 -4.072 10.389 1.00 0.00 C HETATM 99 C85 UNL 1 2.502 -3.660 11.811 1.00 0.00 C HETATM 100 C86 UNL 1 3.374 -2.894 12.430 1.00 0.00 C HETATM 101 C87 UNL 1 3.117 -2.516 13.868 1.00 0.00 C HETATM 102 C88 UNL 1 4.616 -2.383 11.796 1.00 0.00 C HETATM 103 C89 UNL 1 5.331 -3.454 -0.584 1.00 0.00 C HETATM 104 N2 UNL 1 5.394 -4.869 -0.969 1.00 0.00 N HETATM 105 C90 UNL 1 4.473 -5.812 -0.441 1.00 0.00 C HETATM 106 C91 UNL 1 4.522 -7.227 -0.825 1.00 0.00 C HETATM 107 O12 UNL 1 3.574 -5.434 0.391 1.00 0.00 O HETATM 108 C92 UNL 1 4.901 -2.603 -1.731 1.00 0.00 C HETATM 109 O13 UNL 1 3.548 -2.661 -1.984 1.00 0.00 O HETATM 110 O14 UNL 1 2.744 0.285 -1.961 1.00 0.00 O HETATM 111 C93 UNL 1 1.787 1.031 -1.227 1.00 0.00 C HETATM 112 C94 UNL 1 0.460 0.464 -1.648 1.00 0.00 C HETATM 113 O15 UNL 1 0.351 0.623 -3.026 1.00 0.00 O HETATM 114 C95 UNL 1 1.919 2.432 -1.698 1.00 0.00 C HETATM 115 O16 UNL 1 0.990 3.380 -1.344 1.00 0.00 O HETATM 116 C96 UNL 1 0.361 3.956 -2.416 1.00 0.00 C HETATM 117 O17 UNL 1 1.643 4.599 -2.984 1.00 0.00 O HETATM 118 C97 UNL 1 1.091 5.346 -4.054 1.00 0.00 C HETATM 119 C98 UNL 1 2.010 5.153 -5.215 1.00 0.00 C HETATM 120 O18 UNL 1 2.083 3.730 -5.310 1.00 0.00 O HETATM 121 C99 UNL 1 2.759 3.251 -6.374 1.00 0.00 C HETATM 122 O19 UNL 1 3.995 2.754 -5.846 1.00 0.00 O HETATM 123 CA0 UNL 1 4.818 2.476 -6.902 1.00 0.00 C HETATM 124 CA1 UNL 1 5.383 3.663 -7.629 1.00 0.00 C HETATM 125 O20 UNL 1 6.183 3.134 -8.684 1.00 0.00 O HETATM 126 CA2 UNL 1 6.692 4.182 -9.441 1.00 0.00 C HETATM 127 O21 UNL 1 8.025 4.152 -9.703 1.00 0.00 O HETATM 128 CA3 UNL 1 8.504 5.286 -10.331 1.00 0.00 C HETATM 129 CA4 UNL 1 9.122 6.294 -9.397 1.00 0.00 C HETATM 130 O22 UNL 1 8.188 6.711 -8.451 1.00 0.00 O HETATM 131 CA5 UNL 1 7.406 6.013 -11.081 1.00 0.00 C HETATM 132 O23 UNL 1 8.035 6.882 -11.980 1.00 0.00 O HETATM 133 CA6 UNL 1 6.588 4.973 -11.805 1.00 0.00 C HETATM 134 O24 UNL 1 5.560 5.570 -12.564 1.00 0.00 O HETATM 135 CA7 UNL 1 5.926 4.103 -10.778 1.00 0.00 C HETATM 136 O25 UNL 1 4.592 4.499 -10.557 1.00 0.00 O HETATM 137 CA8 UNL 1 4.163 1.539 -7.897 1.00 0.00 C HETATM 138 O26 UNL 1 5.098 0.612 -8.272 1.00 0.00 O HETATM 139 CA9 UNL 1 2.964 0.905 -7.166 1.00 0.00 C HETATM 140 O27 UNL 1 2.356 -0.039 -7.913 1.00 0.00 O HETATM 141 CB0 UNL 1 2.133 -1.280 -7.335 1.00 0.00 C HETATM 142 O28 UNL 1 0.848 -1.681 -7.434 1.00 0.00 O HETATM 143 CB1 UNL 1 0.394 -2.026 -8.666 1.00 0.00 C HETATM 144 CB2 UNL 1 -0.948 -2.738 -8.629 1.00 0.00 C HETATM 145 O29 UNL 1 -1.358 -3.050 -9.920 1.00 0.00 O HETATM 146 CB3 UNL 1 1.297 -2.842 -9.532 1.00 0.00 C HETATM 147 O30 UNL 1 0.918 -2.778 -10.889 1.00 0.00 O HETATM 148 CB4 UNL 1 2.695 -2.274 -9.474 1.00 0.00 C HETATM 149 O31 UNL 1 3.590 -3.008 -10.246 1.00 0.00 O HETATM 150 CB5 UNL 1 3.089 -2.321 -8.000 1.00 0.00 C HETATM 151 O32 UNL 1 2.688 -3.579 -7.582 1.00 0.00 O HETATM 152 CB6 UNL 1 3.672 -4.301 -6.904 1.00 0.00 C HETATM 153 O33 UNL 1 3.185 -4.543 -5.645 1.00 0.00 O HETATM 154 CB7 UNL 1 2.444 -5.696 -5.530 1.00 0.00 C HETATM 155 CB8 UNL 1 1.808 -5.897 -4.197 1.00 0.00 C HETATM 156 O34 UNL 1 1.069 -7.091 -4.153 1.00 0.00 O HETATM 157 CB9 UNL 1 3.206 -6.932 -5.942 1.00 0.00 C HETATM 158 O35 UNL 1 2.450 -8.049 -5.641 1.00 0.00 O HETATM 159 CC0 UNL 1 3.423 -6.783 -7.427 1.00 0.00 C HETATM 160 O36 UNL 1 4.198 -7.834 -7.934 1.00 0.00 O HETATM 161 CC1 UNL 1 4.058 -5.477 -7.716 1.00 0.00 C HETATM 162 O37 UNL 1 5.453 -5.662 -7.631 1.00 0.00 O HETATM 163 CC2 UNL 1 2.008 2.104 -7.008 1.00 0.00 C HETATM 164 O38 UNL 1 1.421 2.479 -8.187 1.00 0.00 O HETATM 165 CC3 UNL 1 1.028 6.687 -3.390 1.00 0.00 C HETATM 166 O39 UNL 1 0.716 7.730 -4.193 1.00 0.00 O HETATM 167 CC4 UNL 1 -0.158 6.446 -2.363 1.00 0.00 C HETATM 168 O40 UNL 1 0.281 6.977 -1.140 1.00 0.00 O HETATM 169 CC5 UNL 1 0.290 8.282 -0.969 1.00 0.00 C HETATM 170 O41 UNL 1 -0.935 8.766 -0.386 1.00 0.00 O HETATM 171 CC6 UNL 1 -0.723 10.117 -0.065 1.00 0.00 C HETATM 172 CC7 UNL 1 -1.956 10.927 -0.511 1.00 0.00 C HETATM 173 O42 UNL 1 -1.703 12.248 -0.159 1.00 0.00 O HETATM 174 CC8 UNL 1 0.459 10.796 -0.622 1.00 0.00 C HETATM 175 O43 UNL 1 0.555 12.138 -0.169 1.00 0.00 O HETATM 176 CC9 UNL 1 1.770 10.074 -0.322 1.00 0.00 C HETATM 177 O44 UNL 1 2.599 10.088 -1.449 1.00 0.00 O HETATM 178 CD0 UNL 1 1.355 8.696 0.045 1.00 0.00 C HETATM 179 O45 UNL 1 2.317 7.779 0.321 1.00 0.00 O HETATM 180 CD1 UNL 1 2.295 7.421 1.644 1.00 0.00 C HETATM 181 O46 UNL 1 1.367 6.302 1.792 1.00 0.00 O HETATM 182 CD2 UNL 1 1.305 5.974 3.130 1.00 0.00 C HETATM 183 CD3 UNL 1 -0.180 5.614 3.382 1.00 0.00 C HETATM 184 O47 UNL 1 -0.976 6.720 3.079 1.00 0.00 O HETATM 185 CD4 UNL 1 1.640 7.067 4.091 1.00 0.00 C HETATM 186 O48 UNL 1 1.458 6.530 5.392 1.00 0.00 O HETATM 187 CD5 UNL 1 3.099 7.476 3.925 1.00 0.00 C HETATM 188 O49 UNL 1 3.322 8.815 4.105 1.00 0.00 O HETATM 189 CD6 UNL 1 3.421 7.043 2.449 1.00 0.00 C HETATM 190 O50 UNL 1 4.648 7.527 2.141 1.00 0.00 O HETATM 191 CD7 UNL 1 5.661 6.592 2.416 1.00 0.00 C HETATM 192 O51 UNL 1 6.209 6.016 1.301 1.00 0.00 O HETATM 193 CD8 UNL 1 6.971 4.906 1.694 1.00 0.00 C HETATM 194 CD9 UNL 1 6.196 3.720 2.122 1.00 0.00 C HETATM 195 O52 UNL 1 7.148 2.716 2.451 1.00 0.00 O HETATM 196 CE0 UNL 1 7.969 5.224 2.779 1.00 0.00 C HETATM 197 O53 UNL 1 9.246 4.760 2.402 1.00 0.00 O HETATM 198 CE1 UNL 1 8.072 6.726 2.876 1.00 0.00 C HETATM 199 O54 UNL 1 9.001 7.146 3.832 1.00 0.00 O HETATM 200 CE2 UNL 1 6.699 7.273 3.252 1.00 0.00 C HETATM 201 O55 UNL 1 6.511 6.887 4.594 1.00 0.00 O HETATM 202 CE3 UNL 1 -0.582 5.046 -2.269 1.00 0.00 C HETATM 203 O56 UNL 1 -1.276 4.835 -1.028 1.00 0.00 O HETATM 204 CE4 UNL 1 3.287 2.894 -1.166 1.00 0.00 C HETATM 205 O57 UNL 1 3.551 4.209 -1.343 1.00 0.00 O HETATM 206 H1 UNL 1 7.649 5.012 -1.967 1.00 0.00 H HETATM 207 H2 UNL 1 8.447 3.814 -2.987 1.00 0.00 H HETATM 208 H3 UNL 1 8.062 3.453 -1.226 1.00 0.00 H HETATM 209 H4 UNL 1 6.006 2.436 -0.766 1.00 0.00 H HETATM 210 H5 UNL 1 4.070 2.326 -3.064 1.00 0.00 H HETATM 211 H6 UNL 1 4.111 0.533 -0.537 1.00 0.00 H HETATM 212 H7 UNL 1 4.946 -0.963 -0.391 1.00 0.00 H HETATM 213 H8 UNL 1 7.242 -2.141 -1.948 1.00 0.00 H HETATM 214 H9 UNL 1 8.729 -0.289 -1.522 1.00 0.00 H HETATM 215 H10 UNL 1 7.413 0.696 -0.812 1.00 0.00 H HETATM 216 H11 UNL 1 7.963 1.055 -3.150 1.00 0.00 H HETATM 217 H12 UNL 1 7.459 -3.716 -0.246 1.00 0.00 H HETATM 218 H13 UNL 1 7.946 -3.552 3.708 1.00 0.00 H HETATM 219 H14 UNL 1 5.224 -4.032 3.571 1.00 0.00 H HETATM 220 H15 UNL 1 2.808 -0.284 2.623 1.00 0.00 H HETATM 221 H16 UNL 1 2.479 -0.204 4.347 1.00 0.00 H HETATM 222 H17 UNL 1 0.274 -1.198 4.137 1.00 0.00 H HETATM 223 H18 UNL 1 0.443 0.276 3.122 1.00 0.00 H HETATM 224 H19 UNL 1 0.644 -1.106 1.112 1.00 0.00 H HETATM 225 H20 UNL 1 1.123 -3.297 2.880 1.00 0.00 H HETATM 226 H21 UNL 1 0.686 -3.485 1.152 1.00 0.00 H HETATM 227 H22 UNL 1 -0.579 -3.550 2.404 1.00 0.00 H HETATM 228 H23 UNL 1 -1.757 -1.478 2.962 1.00 0.00 H HETATM 229 H24 UNL 1 -1.326 -0.107 1.804 1.00 0.00 H HETATM 230 H25 UNL 1 -1.827 -2.992 0.901 1.00 0.00 H HETATM 231 H26 UNL 1 -1.430 -1.589 -0.083 1.00 0.00 H HETATM 232 H27 UNL 1 -3.563 -0.421 0.652 1.00 0.00 H HETATM 233 H28 UNL 1 -3.876 -4.204 0.242 1.00 0.00 H HETATM 234 H29 UNL 1 -3.580 -3.846 1.966 1.00 0.00 H HETATM 235 H30 UNL 1 -5.216 -4.204 1.384 1.00 0.00 H HETATM 236 H31 UNL 1 -5.719 -0.518 0.706 1.00 0.00 H HETATM 237 H32 UNL 1 -6.392 -2.016 -0.016 1.00 0.00 H HETATM 238 H33 UNL 1 -5.995 -1.390 2.944 1.00 0.00 H HETATM 239 H34 UNL 1 -6.782 -2.914 2.297 1.00 0.00 H HETATM 240 H35 UNL 1 -7.944 -0.094 1.809 1.00 0.00 H HETATM 241 H36 UNL 1 -8.587 -3.736 1.578 1.00 0.00 H HETATM 242 H37 UNL 1 -9.992 -3.702 2.657 1.00 0.00 H HETATM 243 H38 UNL 1 -8.406 -3.425 3.408 1.00 0.00 H HETATM 244 H39 UNL 1 -10.983 -1.717 1.381 1.00 0.00 H HETATM 245 H40 UNL 1 -10.884 -1.538 3.131 1.00 0.00 H HETATM 246 H41 UNL 1 -10.220 0.574 0.922 1.00 0.00 H HETATM 247 H42 UNL 1 -11.621 0.560 2.002 1.00 0.00 H HETATM 248 H43 UNL 1 -9.977 0.696 4.040 1.00 0.00 H HETATM 249 H44 UNL 1 -8.458 1.972 0.763 1.00 0.00 H HETATM 250 H45 UNL 1 -8.611 3.682 1.375 1.00 0.00 H HETATM 251 H46 UNL 1 -10.042 2.729 0.976 1.00 0.00 H HETATM 252 H47 UNL 1 -8.787 2.294 4.891 1.00 0.00 H HETATM 253 H48 UNL 1 -7.403 2.866 3.842 1.00 0.00 H HETATM 254 H49 UNL 1 -10.167 4.103 4.406 1.00 0.00 H HETATM 255 H50 UNL 1 -9.045 4.830 3.174 1.00 0.00 H HETATM 256 H51 UNL 1 -8.199 4.355 6.115 1.00 0.00 H HETATM 257 H52 UNL 1 -9.623 6.690 3.745 1.00 0.00 H HETATM 258 H53 UNL 1 -8.489 8.041 4.072 1.00 0.00 H HETATM 259 H54 UNL 1 -7.933 6.658 3.100 1.00 0.00 H HETATM 260 H55 UNL 1 -8.332 7.692 6.688 1.00 0.00 H HETATM 261 H56 UNL 1 -6.753 7.639 5.800 1.00 0.00 H HETATM 262 H57 UNL 1 -7.645 5.627 7.960 1.00 0.00 H HETATM 263 H58 UNL 1 -6.769 7.136 8.210 1.00 0.00 H HETATM 264 H59 UNL 1 -4.811 6.428 6.906 1.00 0.00 H HETATM 265 H60 UNL 1 -7.075 3.710 8.216 1.00 0.00 H HETATM 266 H61 UNL 1 -5.687 2.632 8.354 1.00 0.00 H HETATM 267 H62 UNL 1 -6.474 2.810 6.747 1.00 0.00 H HETATM 268 H63 UNL 1 -3.518 3.655 8.201 1.00 0.00 H HETATM 269 H64 UNL 1 -3.241 5.104 7.256 1.00 0.00 H HETATM 270 H65 UNL 1 -2.188 3.402 6.121 1.00 0.00 H HETATM 271 H66 UNL 1 -3.571 3.846 5.141 1.00 0.00 H HETATM 272 H67 UNL 1 -4.654 1.611 5.473 1.00 0.00 H HETATM 273 H68 UNL 1 -1.836 1.944 7.849 1.00 0.00 H HETATM 274 H69 UNL 1 -1.067 0.456 7.344 1.00 0.00 H HETATM 275 H70 UNL 1 -0.974 1.805 6.206 1.00 0.00 H HETATM 276 H71 UNL 1 -2.115 -0.967 5.610 1.00 0.00 H HETATM 277 H72 UNL 1 -3.871 -0.787 5.323 1.00 0.00 H HETATM 278 H73 UNL 1 -2.540 -1.159 8.026 1.00 0.00 H HETATM 279 H74 UNL 1 -4.350 -1.190 7.691 1.00 0.00 H HETATM 280 H75 UNL 1 -2.123 -3.178 6.899 1.00 0.00 H HETATM 281 H76 UNL 1 -6.187 -4.045 6.284 1.00 0.00 H HETATM 282 H77 UNL 1 -5.645 -2.475 5.496 1.00 0.00 H HETATM 283 H78 UNL 1 -5.692 -2.638 7.269 1.00 0.00 H HETATM 284 H79 UNL 1 -4.344 -5.755 6.808 1.00 0.00 H HETATM 285 H80 UNL 1 -2.684 -5.213 6.584 1.00 0.00 H HETATM 286 H81 UNL 1 -3.441 -6.636 4.816 1.00 0.00 H HETATM 287 H82 UNL 1 -2.994 -5.048 4.194 1.00 0.00 H HETATM 288 H83 UNL 1 -5.436 -4.479 3.790 1.00 0.00 H HETATM 289 H84 UNL 1 -4.314 -8.176 3.724 1.00 0.00 H HETATM 290 H85 UNL 1 -5.119 -7.938 5.350 1.00 0.00 H HETATM 291 H86 UNL 1 -5.998 -8.706 3.994 1.00 0.00 H HETATM 292 H87 UNL 1 -7.864 -6.847 3.621 1.00 0.00 H HETATM 293 H88 UNL 1 -7.217 -5.524 2.613 1.00 0.00 H HETATM 294 H89 UNL 1 -5.910 -7.390 1.315 1.00 0.00 H HETATM 295 H90 UNL 1 -6.897 -8.524 2.223 1.00 0.00 H HETATM 296 H91 UNL 1 -9.045 -7.419 1.282 1.00 0.00 H HETATM 297 H92 UNL 1 -6.014 -8.315 -0.642 1.00 0.00 H HETATM 298 H93 UNL 1 -5.936 -6.473 -0.444 1.00 0.00 H HETATM 299 H94 UNL 1 -6.400 -7.265 -2.002 1.00 0.00 H HETATM 300 H95 UNL 1 -9.991 -7.350 -0.712 1.00 0.00 H HETATM 301 H96 UNL 1 -9.071 -8.242 -1.923 1.00 0.00 H HETATM 302 H97 UNL 1 -10.112 -6.272 -2.821 1.00 0.00 H HETATM 303 H98 UNL 1 -9.165 -5.170 -1.731 1.00 0.00 H HETATM 304 H99 UNL 1 -7.840 -7.077 -3.861 1.00 0.00 H HETATM 305 HA0 UNL 1 -6.985 -3.753 -2.054 1.00 0.00 H HETATM 306 HA1 UNL 1 -8.588 -3.549 -2.873 1.00 0.00 H HETATM 307 HA2 UNL 1 -7.092 -3.002 -3.666 1.00 0.00 H HETATM 308 HA3 UNL 1 -6.285 -6.334 -5.066 1.00 0.00 H HETATM 309 HA4 UNL 1 -6.655 -4.686 -5.681 1.00 0.00 H HETATM 310 HA5 UNL 1 -4.256 -5.029 -5.194 1.00 0.00 H HETATM 311 HA6 UNL 1 -4.984 -3.700 -4.208 1.00 0.00 H HETATM 312 HA7 UNL 1 -4.961 -5.195 -2.168 1.00 0.00 H HETATM 313 HA8 UNL 1 -2.025 -6.154 -4.657 1.00 0.00 H HETATM 314 HA9 UNL 1 -2.453 -7.909 -4.256 1.00 0.00 H HETATM 315 HB0 UNL 1 -3.564 -6.901 -5.176 1.00 0.00 H HETATM 316 HB1 UNL 1 -3.376 -7.964 -1.668 1.00 0.00 H HETATM 317 HB2 UNL 1 -3.633 -6.312 -0.977 1.00 0.00 H HETATM 318 HB3 UNL 1 -1.079 -7.446 -2.172 1.00 0.00 H HETATM 319 HB4 UNL 1 -1.305 -5.661 -1.740 1.00 0.00 H HETATM 320 HB5 UNL 1 -1.766 -6.215 0.595 1.00 0.00 H HETATM 321 HB6 UNL 1 -0.824 -9.284 -1.322 1.00 0.00 H HETATM 322 HB7 UNL 1 0.818 -8.625 -1.059 1.00 0.00 H HETATM 323 HB8 UNL 1 0.149 -9.919 0.008 1.00 0.00 H HETATM 324 HB9 UNL 1 -1.018 -8.880 2.276 1.00 0.00 H HETATM 325 HC0 UNL 1 -0.896 -7.114 2.296 1.00 0.00 H HETATM 326 HC1 UNL 1 1.414 -9.037 2.070 1.00 0.00 H HETATM 327 HC2 UNL 1 1.539 -7.244 1.811 1.00 0.00 H HETATM 328 HC3 UNL 1 0.260 -8.445 4.382 1.00 0.00 H HETATM 329 HC4 UNL 1 2.007 -5.538 2.802 1.00 0.00 H HETATM 330 HC5 UNL 1 3.347 -6.791 2.982 1.00 0.00 H HETATM 331 HC6 UNL 1 3.206 -5.469 4.171 1.00 0.00 H HETATM 332 HC7 UNL 1 0.725 -7.294 6.233 1.00 0.00 H HETATM 333 HC8 UNL 1 2.483 -6.981 6.317 1.00 0.00 H HETATM 334 HC9 UNL 1 2.106 -4.632 5.610 1.00 0.00 H HETATM 335 HD0 UNL 1 0.299 -4.928 5.451 1.00 0.00 H HETATM 336 HD1 UNL 1 0.150 -5.325 7.979 1.00 0.00 H HETATM 337 HD2 UNL 1 2.555 -2.739 6.636 1.00 0.00 H HETATM 338 HD3 UNL 1 3.528 -2.798 8.109 1.00 0.00 H HETATM 339 HD4 UNL 1 3.608 -4.188 6.996 1.00 0.00 H HETATM 340 HD5 UNL 1 0.569 -4.003 9.933 1.00 0.00 H HETATM 341 HD6 UNL 1 1.489 -2.518 9.613 1.00 0.00 H HETATM 342 HD7 UNL 1 3.635 -3.647 10.023 1.00 0.00 H HETATM 343 HD8 UNL 1 2.765 -5.184 10.301 1.00 0.00 H HETATM 344 HD9 UNL 1 1.626 -4.002 12.325 1.00 0.00 H HETATM 345 HE0 UNL 1 2.103 -2.101 13.972 1.00 0.00 H HETATM 346 HE1 UNL 1 3.152 -3.411 14.529 1.00 0.00 H HETATM 347 HE2 UNL 1 3.885 -1.830 14.261 1.00 0.00 H HETATM 348 HE3 UNL 1 5.175 -3.189 11.271 1.00 0.00 H HETATM 349 HE4 UNL 1 5.236 -1.903 12.565 1.00 0.00 H HETATM 350 HE5 UNL 1 4.364 -1.584 11.042 1.00 0.00 H HETATM 351 HE6 UNL 1 4.444 -3.427 0.131 1.00 0.00 H HETATM 352 HE7 UNL 1 6.109 -5.159 -1.626 1.00 0.00 H HETATM 353 HE8 UNL 1 4.833 -7.284 -1.897 1.00 0.00 H HETATM 354 HE9 UNL 1 5.141 -7.881 -0.169 1.00 0.00 H HETATM 355 HF0 UNL 1 3.451 -7.578 -0.822 1.00 0.00 H HETATM 356 HF1 UNL 1 5.490 -2.922 -2.648 1.00 0.00 H HETATM 357 HF2 UNL 1 3.152 -3.550 -1.753 1.00 0.00 H HETATM 358 HF3 UNL 1 1.955 0.912 -0.130 1.00 0.00 H HETATM 359 HF4 UNL 1 0.352 -0.601 -1.355 1.00 0.00 H HETATM 360 HF5 UNL 1 -0.359 1.086 -1.197 1.00 0.00 H HETATM 361 HF6 UNL 1 -0.201 -0.047 -3.464 1.00 0.00 H HETATM 362 HF7 UNL 1 2.049 2.361 -2.817 1.00 0.00 H HETATM 363 HF8 UNL 1 0.317 3.282 -3.276 1.00 0.00 H HETATM 364 HF9 UNL 1 0.050 5.022 -4.292 1.00 0.00 H HETATM 365 HG0 UNL 1 1.540 5.559 -6.124 1.00 0.00 H HETATM 366 HG1 UNL 1 3.016 5.552 -5.008 1.00 0.00 H HETATM 367 HG2 UNL 1 2.967 4.051 -7.075 1.00 0.00 H HETATM 368 HG3 UNL 1 5.732 1.951 -6.481 1.00 0.00 H HETATM 369 HG4 UNL 1 6.067 4.177 -6.946 1.00 0.00 H HETATM 370 HG5 UNL 1 4.589 4.273 -8.065 1.00 0.00 H HETATM 371 HG6 UNL 1 6.378 5.148 -8.965 1.00 0.00 H HETATM 372 HG7 UNL 1 9.285 5.056 -11.112 1.00 0.00 H HETATM 373 HG8 UNL 1 10.073 5.996 -8.956 1.00 0.00 H HETATM 374 HG9 UNL 1 9.326 7.204 -10.022 1.00 0.00 H HETATM 375 HH0 UNL 1 8.677 7.228 -7.757 1.00 0.00 H HETATM 376 HH1 UNL 1 6.787 6.640 -10.402 1.00 0.00 H HETATM 377 HH2 UNL 1 7.366 7.425 -12.477 1.00 0.00 H HETATM 378 HH3 UNL 1 7.280 4.424 -12.462 1.00 0.00 H HETATM 379 HH4 UNL 1 5.444 6.547 -12.323 1.00 0.00 H HETATM 380 HH5 UNL 1 5.898 3.039 -11.079 1.00 0.00 H HETATM 381 HH6 UNL 1 4.058 4.053 -11.255 1.00 0.00 H HETATM 382 HH7 UNL 1 3.696 2.099 -8.744 1.00 0.00 H HETATM 383 HH8 UNL 1 5.280 0.716 -9.236 1.00 0.00 H HETATM 384 HH9 UNL 1 3.243 0.632 -6.130 1.00 0.00 H HETATM 385 HI0 UNL 1 2.445 -1.200 -6.279 1.00 0.00 H HETATM 386 HI1 UNL 1 0.195 -1.070 -9.224 1.00 0.00 H HETATM 387 HI2 UNL 1 -1.724 -2.082 -8.191 1.00 0.00 H HETATM 388 HI3 UNL 1 -0.918 -3.657 -8.020 1.00 0.00 H HETATM 389 HI4 UNL 1 -1.179 -4.003 -10.149 1.00 0.00 H HETATM 390 HI5 UNL 1 1.353 -3.907 -9.254 1.00 0.00 H HETATM 391 HI6 UNL 1 0.713 -1.807 -11.026 1.00 0.00 H HETATM 392 HI7 UNL 1 2.653 -1.257 -9.875 1.00 0.00 H HETATM 393 HI8 UNL 1 4.469 -2.967 -9.772 1.00 0.00 H HETATM 394 HI9 UNL 1 4.117 -2.054 -7.798 1.00 0.00 H HETATM 395 HJ0 UNL 1 4.558 -3.637 -6.811 1.00 0.00 H HETATM 396 HJ1 UNL 1 1.604 -5.602 -6.288 1.00 0.00 H HETATM 397 HJ2 UNL 1 2.553 -5.963 -3.373 1.00 0.00 H HETATM 398 HJ3 UNL 1 1.132 -5.041 -3.985 1.00 0.00 H HETATM 399 HJ4 UNL 1 1.292 -7.640 -3.364 1.00 0.00 H HETATM 400 HJ5 UNL 1 4.185 -7.045 -5.423 1.00 0.00 H HETATM 401 HJ6 UNL 1 2.535 -8.670 -6.412 1.00 0.00 H HETATM 402 HJ7 UNL 1 2.425 -6.875 -7.938 1.00 0.00 H HETATM 403 HJ8 UNL 1 4.913 -7.489 -8.549 1.00 0.00 H HETATM 404 HJ9 UNL 1 3.874 -5.267 -8.805 1.00 0.00 H HETATM 405 HK0 UNL 1 5.802 -5.494 -6.744 1.00 0.00 H HETATM 406 HK1 UNL 1 1.168 1.801 -6.320 1.00 0.00 H HETATM 407 HK2 UNL 1 0.941 1.688 -8.568 1.00 0.00 H HETATM 408 HK3 UNL 1 1.945 6.923 -2.813 1.00 0.00 H HETATM 409 HK4 UNL 1 -0.197 8.112 -4.101 1.00 0.00 H HETATM 410 HK5 UNL 1 -0.850 7.179 -2.781 1.00 0.00 H HETATM 411 HK6 UNL 1 0.257 8.893 -1.903 1.00 0.00 H HETATM 412 HK7 UNL 1 -0.747 10.196 1.028 1.00 0.00 H HETATM 413 HK8 UNL 1 -2.069 10.880 -1.614 1.00 0.00 H HETATM 414 HK9 UNL 1 -2.839 10.582 0.048 1.00 0.00 H HETATM 415 HL0 UNL 1 -1.824 12.865 -0.946 1.00 0.00 H HETATM 416 HL1 UNL 1 0.422 10.910 -1.742 1.00 0.00 H HETATM 417 HL2 UNL 1 1.245 12.225 0.526 1.00 0.00 H HETATM 418 HL3 UNL 1 2.241 10.588 0.537 1.00 0.00 H HETATM 419 HL4 UNL 1 2.847 9.153 -1.716 1.00 0.00 H HETATM 420 HL5 UNL 1 0.768 8.896 1.056 1.00 0.00 H HETATM 421 HL6 UNL 1 1.631 8.192 2.216 1.00 0.00 H HETATM 422 HL7 UNL 1 1.866 5.049 3.380 1.00 0.00 H HETATM 423 HL8 UNL 1 -0.354 5.400 4.445 1.00 0.00 H HETATM 424 HL9 UNL 1 -0.470 4.756 2.781 1.00 0.00 H HETATM 425 HM0 UNL 1 -1.943 6.516 3.161 1.00 0.00 H HETATM 426 HM1 UNL 1 0.941 7.921 4.055 1.00 0.00 H HETATM 427 HM2 UNL 1 2.014 7.041 6.020 1.00 0.00 H HETATM 428 HM3 UNL 1 3.697 6.855 4.616 1.00 0.00 H HETATM 429 HM4 UNL 1 4.094 8.936 4.694 1.00 0.00 H HETATM 430 HM5 UNL 1 3.531 5.909 2.652 1.00 0.00 H HETATM 431 HM6 UNL 1 5.128 5.763 2.944 1.00 0.00 H HETATM 432 HM7 UNL 1 7.530 4.620 0.764 1.00 0.00 H HETATM 433 HM8 UNL 1 5.587 3.873 3.040 1.00 0.00 H HETATM 434 HM9 UNL 1 5.579 3.301 1.324 1.00 0.00 H HETATM 435 HN0 UNL 1 6.765 2.051 3.084 1.00 0.00 H HETATM 436 HN1 UNL 1 7.706 4.771 3.752 1.00 0.00 H HETATM 437 HN2 UNL 1 9.117 4.114 1.672 1.00 0.00 H HETATM 438 HN3 UNL 1 8.427 7.082 1.892 1.00 0.00 H HETATM 439 HN4 UNL 1 9.892 6.771 3.646 1.00 0.00 H HETATM 440 HN5 UNL 1 6.675 8.367 3.163 1.00 0.00 H HETATM 441 HN6 UNL 1 6.111 5.985 4.570 1.00 0.00 H HETATM 442 HN7 UNL 1 -1.439 4.907 -3.006 1.00 0.00 H HETATM 443 HN8 UNL 1 -0.647 4.900 -0.269 1.00 0.00 H HETATM 444 HN9 UNL 1 3.440 2.603 -0.120 1.00 0.00 H HETATM 445 HO0 UNL 1 3.939 4.608 -0.513 1.00 0.00 H CONECT 1 2 206 207 208 CONECT 2 3 3 4 CONECT 4 5 209 CONECT 5 6 204 210 CONECT 6 7 110 211 CONECT 7 8 CONECT 8 9 108 212 CONECT 9 10 12 213 CONECT 10 11 214 215 CONECT 11 216 CONECT 12 13 CONECT 13 14 103 217 CONECT 14 15 CONECT 15 16 16 17 18 CONECT 17 218 CONECT 18 19 CONECT 19 20 20 21 22 CONECT 21 219 CONECT 22 23 CONECT 23 24 220 221 CONECT 24 25 222 223 CONECT 25 26 27 224 CONECT 26 225 226 227 CONECT 27 28 228 229 CONECT 28 29 230 231 CONECT 29 30 30 232 CONECT 30 31 32 CONECT 31 233 234 235 CONECT 32 33 236 237 CONECT 33 34 238 239 CONECT 34 35 35 240 CONECT 35 36 37 CONECT 36 241 242 243 CONECT 37 38 244 245 CONECT 38 39 246 247 CONECT 39 40 40 248 CONECT 40 41 42 CONECT 41 249 250 251 CONECT 42 43 252 253 CONECT 43 44 254 255 CONECT 44 45 45 256 CONECT 45 46 47 CONECT 46 257 258 259 CONECT 47 48 260 261 CONECT 48 49 262 263 CONECT 49 50 50 264 CONECT 50 51 52 CONECT 51 265 266 267 CONECT 52 53 268 269 CONECT 53 54 270 271 CONECT 54 55 55 272 CONECT 55 56 57 CONECT 56 273 274 275 CONECT 57 58 276 277 CONECT 58 59 278 279 CONECT 59 60 60 280 CONECT 60 61 62 CONECT 61 281 282 283 CONECT 62 63 284 285 CONECT 63 64 286 287 CONECT 64 65 65 288 CONECT 65 66 67 CONECT 66 289 290 291 CONECT 67 68 292 293 CONECT 68 69 294 295 CONECT 69 70 70 296 CONECT 70 71 72 CONECT 71 297 298 299 CONECT 72 73 300 301 CONECT 73 74 302 303 CONECT 74 75 75 304 CONECT 75 76 77 CONECT 76 305 306 307 CONECT 77 78 308 309 CONECT 78 79 310 311 CONECT 79 80 80 312 CONECT 80 81 82 CONECT 81 313 314 315 CONECT 82 83 316 317 CONECT 83 84 318 319 CONECT 84 85 85 320 CONECT 85 86 87 CONECT 86 321 322 323 CONECT 87 88 324 325 CONECT 88 89 326 327 CONECT 89 90 90 328 CONECT 90 91 92 CONECT 91 329 330 331 CONECT 92 93 332 333 CONECT 93 94 334 335 CONECT 94 95 95 336 CONECT 95 96 97 CONECT 96 337 338 339 CONECT 97 98 340 341 CONECT 98 99 342 343 CONECT 99 100 100 344 CONECT 100 101 102 CONECT 101 345 346 347 CONECT 102 348 349 350 CONECT 103 104 108 351 CONECT 104 105 352 CONECT 105 106 107 107 CONECT 106 353 354 355 CONECT 108 109 356 CONECT 109 357 CONECT 110 111 CONECT 111 112 114 358 CONECT 112 113 359 360 CONECT 113 361 CONECT 114 115 204 362 CONECT 115 116 CONECT 116 117 202 363 CONECT 117 118 CONECT 118 119 165 364 CONECT 119 120 365 366 CONECT 120 121 CONECT 121 122 163 367 CONECT 122 123 CONECT 123 124 137 368 CONECT 124 125 369 370 CONECT 125 126 CONECT 126 127 135 371 CONECT 127 128 CONECT 128 129 131 372 CONECT 129 130 373 374 CONECT 130 375 CONECT 131 132 133 376 CONECT 132 377 CONECT 133 134 135 378 CONECT 134 379 CONECT 135 136 380 CONECT 136 381 CONECT 137 138 139 382 CONECT 138 383 CONECT 139 140 163 384 CONECT 140 141 CONECT 141 142 150 385 CONECT 142 143 CONECT 143 144 146 386 CONECT 144 145 387 388 CONECT 145 389 CONECT 146 147 148 390 CONECT 147 391 CONECT 148 149 150 392 CONECT 149 393 CONECT 150 151 394 CONECT 151 152 CONECT 152 153 161 395 CONECT 153 154 CONECT 154 155 157 396 CONECT 155 156 397 398 CONECT 156 399 CONECT 157 158 159 400 CONECT 158 401 CONECT 159 160 161 402 CONECT 160 403 CONECT 161 162 404 CONECT 162 405 CONECT 163 164 406 CONECT 164 407 CONECT 165 166 167 408 CONECT 166 409 CONECT 167 168 202 410 CONECT 168 169 CONECT 169 170 178 411 CONECT 170 171 CONECT 171 172 174 412 CONECT 172 173 413 414 CONECT 173 415 CONECT 174 175 176 416 CONECT 175 417 CONECT 176 177 178 418 CONECT 177 419 CONECT 178 179 420 CONECT 179 180 CONECT 180 181 189 421 CONECT 181 182 CONECT 182 183 185 422 CONECT 183 184 423 424 CONECT 184 425 CONECT 185 186 187 426 CONECT 186 427 CONECT 187 188 189 428 CONECT 188 429 CONECT 189 190 430 CONECT 190 191 CONECT 191 192 200 431 CONECT 192 193 CONECT 193 194 196 432 CONECT 194 195 433 434 CONECT 195 435 CONECT 196 197 198 436 CONECT 197 437 CONECT 198 199 200 438 CONECT 199 439 CONECT 200 201 440 CONECT 201 441 CONECT 202 203 442 CONECT 203 443 CONECT 204 205 444 CONECT 205 445 END SMILES for #<Metabolite:0x00007fe2b4eb6970>OC[C@H]1O[C@H](OC[C@H]2O[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](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O INCHI for #<Metabolite:0x00007fe2b4eb6970>InChI=1S/C144H240N2O57P2/c1-77(2)35-20-36-78(3)37-21-38-79(4)39-22-40-80(5)41-23-42-81(6)43-24-44-82(7)45-25-46-83(8)47-26-48-84(9)49-27-50-85(10)51-28-52-86(11)53-29-54-87(12)55-30-56-88(13)57-31-58-89(14)59-32-60-90(15)61-33-62-91(16)63-34-64-92(17)65-66-184-204(178,179)203-205(180,181)202-136-106(146-94(19)156)116(166)128(102(74-154)192-136)195-135-105(145-93(18)155)115(165)129(101(73-153)191-135)196-141-127(177)131(198-143-134(122(172)112(162)99(71-151)189-143)201-144-133(121(171)111(161)100(72-152)190-144)200-140-125(175)119(169)109(159)97(69-149)187-140)114(164)104(194-141)76-183-138-126(176)130(113(163)103(193-138)75-182-137-123(173)117(167)107(157)95(67-147)185-137)197-142-132(120(170)110(160)98(70-150)188-142)199-139-124(174)118(168)108(158)96(68-148)186-139/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,92,95-144,147-154,157-177H,20-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64-76H2,1-19H3,(H,145,155)(H,146,156)(H,178,179)(H,180,181)/b78-37+,79-39+,80-41+,81-43+,82-45+,83-47+,84-49+,85-51+,86-53+,87-55+,88-57+,89-59+,90-61+,91-63+/t92?,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+,139-,140-,141+,142-,143-,144-/m1/s1 3D Structure for #<Metabolite:0x00007fe2b4eb6970> | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Formula | C144H240N2O57P2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2973.3731 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2971.541812168 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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-({[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)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-({[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)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](OC[C@H]2O[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](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C144H240N2O57P2/c1-77(2)35-20-36-78(3)37-21-38-79(4)39-22-40-80(5)41-23-42-81(6)43-24-44-82(7)45-25-46-83(8)47-26-48-84(9)49-27-50-85(10)51-28-52-86(11)53-29-54-87(12)55-30-56-88(13)57-31-58-89(14)59-32-60-90(15)61-33-62-91(16)63-34-64-92(17)65-66-184-204(178,179)203-205(180,181)202-136-106(146-94(19)156)116(166)128(102(74-154)192-136)195-135-105(145-93(18)155)115(165)129(101(73-153)191-135)196-141-127(177)131(198-143-134(122(172)112(162)99(71-151)189-143)201-144-133(121(171)111(161)100(72-152)190-144)200-140-125(175)119(169)109(159)97(69-149)187-140)114(164)104(194-141)76-183-138-126(176)130(113(163)103(193-138)75-182-137-123(173)117(167)107(157)95(67-147)185-137)197-142-132(120(170)110(160)98(70-150)188-142)199-139-124(174)118(168)108(158)96(68-148)186-139/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,92,95-144,147-154,157-177H,20-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64-76H2,1-19H3,(H,145,155)(H,146,156)(H,178,179)(H,180,181)/b78-37+,79-39+,80-41+,81-43+,82-45+,83-47+,84-49+,85-51+,86-53+,87-55+,88-57+,89-59+,90-61+,91-63+/t92?,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+,139-,140-,141+,142-,143-,144-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | YRUUGXZUKTWFST-JNAUNXQKSA-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 |
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| Substituents |
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| Molecular Framework | Aliphatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Functional Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Solid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
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| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
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| Biospecimen Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Human Proteins and Enzymes | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Human Pathways | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Metabolic Reactions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Health Effects and Bioactivity | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Microbial Sources | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Exposure Sources | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Host Biospecimen and Location | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0012124 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB028788 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 35032408 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | CPD-5167 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 53481376 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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