Showing metabocard for (Mannosyl)3-(N-acetylglucosaminyl)2-diphosphodolichol (MMDBc0047826)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected and Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-11-19 15:44:35 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2024-04-30 20:31:34 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite ID | MMDBc0047826 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | (Mannosyl)3-(N-acetylglucosaminyl)2-diphosphodolichol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (Mannosyl)3-(N-acetylglucosaminyl)2-diphosphodolichol (Man3GlcNAc2-Dol) is an isoprene-based lipid where an oligosaccharide moiety Man3GlcNAc2 is linked to dolichol lipid via a pyrophosphate linkage. Man3GlcNAc2-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)3-(N-acetylglucosaminyl)2-diphosphodolichol is formed from (Mannosyl)2-(N-acetylglucosaminyl)2-diphosphodolichol via reaction with Dolichyl β-D-mannosyl phosphate. In the next step, one more mannose residue is added to Man3GlcNAc2-Dol via reaction with Dolichyl β-D-mannosyl phosphate. (Adapted from Human Cyc). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for #<Metabolite:0x00007fdb360c3a78>Mrv0541 02241203412D 150154 0 0 1 0 999 V2000 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 11.0991 -10.0541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0991 -11.7041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5280 -12.5291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9570 -11.7041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3875 -12.5264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1027 -12.9376 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.6737 -12.9403 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.1042 -13.7627 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.6753 -13.7653 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.3905 -14.1765 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.9585 -12.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9615 -14.1791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3920 -15.0015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8194 -14.1739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8164 -12.5239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9630 -15.0052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6785 -15.4158 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.2496 -15.4195 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.6806 -16.2408 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.2517 -16.2445 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.9672 -16.6551 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.5340 -15.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5319 -14.1839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5383 -16.6588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9693 -17.4801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3961 -16.6515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.5470 -8.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2479 -7.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2216 -6.7594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2858 -12.3559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.9227 -13.0967 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.8257 -11.6710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0996 -13.1526 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.0026 -11.7270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.6396 -12.4678 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.1088 -12.2998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.6315 -12.1608 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.2679 -12.9013 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.1721 -11.4755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4448 -12.9566 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.3489 -11.5309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.9853 -12.2714 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.5425 -11.0422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9055 -10.3014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7366 -13.8935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3828 -13.7815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.0810 -13.6971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7273 -13.5865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.4065 -12.1360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8894 -10.8456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2531 -10.1052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0197 -14.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4798 -15.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1966 -14.5783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3637 -14.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8231 -15.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5406 -14.3823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7960 -11.4088 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 24.5233 -11.7982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.1854 -10.6814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0687 -11.0192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0423 -10.1947 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 22.2177 -10.2210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.8669 -10.1684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0160 -9.3701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7169 -8.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6906 -8.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3914 -7.6753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3651 -6.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1187 -8.0648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8197 -7.6297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 64.3149 -5.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 63.6300 -5.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 62.8892 -5.1664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 62.2044 -5.6263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 64.2591 -4.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.4637 -5.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 67.1663 -4.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 66.4813 -5.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 65.7406 -4.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 65.0557 -5.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 67.1104 -4.0532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 67.9070 -5.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.7787 -5.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.0380 -5.3598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.3530 -5.8197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.4078 -4.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.6123 -5.4565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.0584 -6.0367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.3735 -6.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.6327 -6.1335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.9478 -6.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.0025 -5.2136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.2071 -6.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.9096 -5.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.2247 -6.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.4840 -5.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.7991 -6.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.8539 -5.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.7610 -5.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.0761 -6.1098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.3354 -5.7466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.6504 -6.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.7051 -4.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.9275 -5.9164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.1866 -5.5532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.5017 -6.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.5565 -4.6334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.5222 -6.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.7815 -6.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.0965 -6.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.1513 -5.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.3558 -6.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.6708 -6.8835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.9301 -6.5203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.2452 -6.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.2999 -5.6004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.5044 -6.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9505 -7.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2656 -7.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5248 -7.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8399 -7.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8947 -6.3741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0992 -7.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8018 -7.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1169 -7.4637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3761 -7.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6913 -7.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7460 -6.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.6532 -6.8104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.9682 -7.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.2275 -6.9071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.5426 -7.3670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5973 -5.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.8196 -7.0769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.0787 -6.7136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.3939 -7.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.4486 -5.7939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4143 -7.8506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6736 -7.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9887 -7.9473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0434 -6.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 7 5 1 0 0 0 0 7 6 1 0 0 0 0 4 8 1 1 0 0 0 1 8 1 0 0 0 0 6 9 1 6 0 0 0 7 10 1 1 0 0 0 5 11 1 1 0 0 0 3 12 1 6 0 0 0 14 13 1 0 0 0 0 15 13 1 0 0 0 0 16 14 1 0 0 0 0 17 15 1 0 0 0 0 18 16 1 0 0 0 0 18 17 1 0 0 0 0 15 19 1 1 0 0 0 12 19 1 0 0 0 0 17 20 1 6 0 0 0 18 21 1 1 0 0 0 16 22 1 1 0 0 0 14 23 1 1 0 0 0 25 24 1 0 0 0 0 26 24 1 0 0 0 0 27 25 1 0 0 0 0 28 26 1 0 0 0 0 29 27 1 0 0 0 0 29 28 1 0 0 0 0 26 30 1 1 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0 0 0 0 36149 1 0 0 0 0 M END 3D MOL for #<Metabolite:0x00007fdb360c3a78>HMDB0012119
RDKit 3D
(Mannosyl)3-(N-acetylglucosaminyl)2-diphosphodolichol
340344 0 0 0 0 0 0 0 0999 V2000
1.0093 4.6756 -6.6108 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4247 4.8512 -6.2108 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2213 5.3951 -7.0081 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8679 4.4150 -4.9533 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2384 4.5512 -4.4840 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3751 5.2354 -3.2019 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8999 6.5357 -3.2220 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1554 7.2695 -2.3064 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5492 8.5291 -2.8477 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9062 8.3376 -4.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8458 7.7285 -5.0350 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7360 9.1276 -1.9383 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8053 8.7525 -0.6324 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8334 7.8148 -0.2742 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7322 8.4114 0.8595 P 0 0 0 0 0 5 0 0 0 0 0 0
1.1223 9.7956 1.2390 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9429 7.4456 2.2647 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8102 8.2713 0.2631 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0354 8.8838 1.1726 P 0 0 0 0 0 5 0 0 0 0 0 0
-3.3527 8.1381 0.9575 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3415 10.4984 0.6873 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7653 8.8631 2.8637 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5279 9.8350 3.4473 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5098 9.9711 4.9262 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9821 8.7729 5.6784 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9565 9.1887 7.1802 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0305 7.5816 5.6251 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7062 7.9369 6.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1952 6.7723 6.2586 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4519 6.7536 5.8508 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0401 8.0288 5.3583 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3240 5.5633 5.8318 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6178 4.2895 6.2960 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6759 3.2245 6.2113 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6658 2.2260 5.3667 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5396 2.1082 4.4061 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7810 1.1927 5.3337 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3843 1.3763 3.9465 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5123 0.5364 3.6164 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6927 -0.1855 2.4865 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6315 -0.1220 1.4788 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9123 -0.9644 2.2728 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8244 -2.4150 1.9983 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1159 -2.7365 0.7167 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8216 -3.1537 -0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3164 -3.3010 -0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2190 -3.4693 -1.6304 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4823 -4.8804 -2.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8571 -5.0554 -3.4362 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9921 -5.9973 -3.7435 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5882 -6.9740 -2.7037 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3892 -6.0409 -5.1441 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9033 -5.9126 -4.9961 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1544 -5.9045 -6.2407 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2502 -6.8661 -6.5111 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0746 -7.9403 -5.4714 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5128 -6.7981 -7.7844 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9654 -6.5158 -7.4962 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5178 -7.5485 -6.6021 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8564 -7.2455 -5.3279 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6647 -5.8569 -4.8510 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3618 -8.2952 -4.4459 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6687 -8.0713 -3.7584 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6063 -6.8575 -2.8867 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2314 -6.9212 -1.6013 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8736 -8.2479 -1.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1967 -5.6839 -0.7705 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8175 -5.3153 -0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1595 -6.3979 0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0373 -6.9559 0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5594 -6.4123 -1.2296 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6694 -8.0275 0.7273 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1956 -8.6567 1.9641 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0977 -7.8627 3.1725 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9977 -7.7403 3.8761 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2912 -8.3796 3.5624 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9261 -6.9179 5.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3828 -7.8114 6.3062 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3483 -7.1429 7.6211 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4318 -6.5895 8.1695 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7309 -6.6425 7.4122 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4592 -6.0159 9.5144 C 0 0 0 0 0 0 0 0 0 0 0 0
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138141 1 0
141142 1 0
141143 1 0
143144 1 0
143145 1 0
145146 1 0
134147 1 0
147148 1 0
114149 1 0
149150 1 0
149 5 1 0
108 8 1 0
147116 1 0
130121 1 0
145136 1 0
1151 1 0
1152 1 0
1153 1 0
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8157 1 1
9158 1 6
10159 1 0
10160 1 0
11161 1 0
13162 1 1
17163 1 0
21164 1 0
23165 1 0
23166 1 0
24167 1 0
24168 1 0
25169 1 0
26170 1 0
26171 1 0
26172 1 0
27173 1 0
27174 1 0
28175 1 0
28176 1 0
29177 1 0
31178 1 0
31179 1 0
31180 1 0
32181 1 0
32182 1 0
33183 1 0
33184 1 0
34185 1 0
36186 1 0
36187 1 0
36188 1 0
37189 1 0
37190 1 0
38191 1 0
38192 1 0
39193 1 0
41194 1 0
41195 1 0
41196 1 0
42197 1 0
42198 1 0
43199 1 0
43200 1 0
44201 1 0
46202 1 0
46203 1 0
46204 1 0
47205 1 0
47206 1 0
48207 1 0
48208 1 0
49209 1 0
51210 1 0
51211 1 0
51212 1 0
52213 1 0
52214 1 0
53215 1 0
53216 1 0
54217 1 0
56218 1 0
56219 1 0
56220 1 0
57221 1 0
57222 1 0
58223 1 0
58224 1 0
59225 1 0
61226 1 0
61227 1 0
61228 1 0
62229 1 0
62230 1 0
63231 1 0
63232 1 0
64233 1 0
66234 1 0
66235 1 0
66236 1 0
67237 1 0
67238 1 0
68239 1 0
68240 1 0
69241 1 0
71242 1 0
71243 1 0
71244 1 0
72245 1 0
72246 1 0
73247 1 0
73248 1 0
74249 1 0
76250 1 0
76251 1 0
76252 1 0
77253 1 0
77254 1 0
78255 1 0
78256 1 0
79257 1 0
81258 1 0
81259 1 0
81260 1 0
82261 1 0
82262 1 0
83263 1 0
83264 1 0
84265 1 0
86266 1 0
86267 1 0
86268 1 0
87269 1 0
87270 1 0
88271 1 0
88272 1 0
89273 1 0
91274 1 0
91275 1 0
91276 1 0
92277 1 0
92278 1 0
93279 1 0
93280 1 0
94281 1 0
96282 1 0
96283 1 0
96284 1 0
97285 1 0
97286 1 0
98287 1 0
98288 1 0
99289 1 0
101290 1 0
101291 1 0
101292 1 0
102293 1 0
102294 1 0
102295 1 0
103296 1 1
104297 1 0
106298 1 0
106299 1 0
106300 1 0
108301 1 6
109302 1 0
111303 1 1
112304 1 0
112305 1 0
113306 1 0
114307 1 1
116308 1 1
118309 1 1
119310 1 0
119311 1 0
121312 1 1
123313 1 1
124314 1 0
124315 1 0
125316 1 0
126317 1 6
127318 1 0
128319 1 6
129320 1 0
130321 1 6
131322 1 0
132323 1 6
133324 1 0
134325 1 1
136326 1 1
138327 1 1
139328 1 0
139329 1 0
140330 1 0
141331 1 6
142332 1 0
143333 1 1
144334 1 0
145335 1 6
146336 1 0
147337 1 1
148338 1 0
149339 1 6
150340 1 0
M END
3D SDF for #<Metabolite:0x00007fdb360c3a78>
Mrv0541 02241203412D
150154 0 0 1 0 999 V2000
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
11.0991 -10.0541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0991 -11.7041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5280 -12.5291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9570 -11.7041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3875 -12.5264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1027 -12.9376 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.6737 -12.9403 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.1042 -13.7627 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.6753 -13.7653 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.3905 -14.1765 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.9585 -12.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9615 -14.1791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3920 -15.0015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8194 -14.1739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8164 -12.5239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9630 -15.0052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6785 -15.4158 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.2496 -15.4195 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.6806 -16.2408 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.2517 -16.2445 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.9672 -16.6551 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.5340 -15.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5319 -14.1839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5383 -16.6588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9693 -17.4801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3961 -16.6515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.5470 -8.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.2479 -7.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.2216 -6.7594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2858 -12.3559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.9227 -13.0967 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.8257 -11.6710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.0996 -13.1526 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.0026 -11.7270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.6396 -12.4678 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.1088 -12.2998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.6315 -12.1608 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
22.2679 -12.9013 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
22.1721 -11.4755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.4448 -12.9566 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
21.3489 -11.5309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.9853 -12.2714 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.5425 -11.0422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9055 -10.3014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.7366 -13.8935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.3828 -13.7815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.0810 -13.6971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.7273 -13.5865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.4065 -12.1360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.8894 -10.8456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2531 -10.1052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.0197 -14.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4798 -15.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1966 -14.5783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.3637 -14.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8231 -15.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5406 -14.3823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.7960 -11.4088 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
24.5233 -11.7982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.1854 -10.6814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.0687 -11.0192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.0423 -10.1947 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
22.2177 -10.2210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.8669 -10.1684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.0160 -9.3701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.7169 -8.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.6906 -8.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.3914 -7.6753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.3651 -6.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1187 -8.0648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.8197 -7.6297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
64.3149 -5.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63.6300 -5.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62.8892 -5.1664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62.2044 -5.6263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
64.2591 -4.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61.4637 -5.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67.1663 -4.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66.4813 -5.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65.7406 -4.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65.0557 -5.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67.1104 -4.0532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67.9070 -5.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60.7787 -5.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60.0380 -5.3598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59.3530 -5.8197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61.4078 -4.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58.6123 -5.4565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50.0584 -6.0367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49.3735 -6.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48.6327 -6.1335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47.9478 -6.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50.0025 -5.2136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47.2071 -6.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52.9096 -5.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52.2247 -6.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51.4840 -5.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50.7991 -6.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52.8539 -5.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55.7610 -5.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55.0761 -6.1098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54.3354 -5.7466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53.6504 -6.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55.7051 -4.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57.9275 -5.9164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57.1866 -5.5532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56.5017 -6.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58.5565 -4.6334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46.5222 -6.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45.7815 -6.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45.0965 -6.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47.1513 -5.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44.3558 -6.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.6708 -6.8835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.9301 -6.5203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.2452 -6.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44.2999 -5.6004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.5044 -6.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.9505 -7.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.2656 -7.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.5248 -7.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.8399 -7.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.8947 -6.3741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.0992 -7.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.8018 -7.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.1169 -7.4637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.3761 -7.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.6913 -7.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.7460 -6.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.6532 -6.8104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.9682 -7.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.2275 -6.9071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.5426 -7.3670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.5973 -5.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.8196 -7.0769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.0787 -6.7136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.3939 -7.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.4486 -5.7939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.4143 -7.8506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.6736 -7.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.9887 -7.9473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.0434 -6.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3 2 1 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
6 4 1 0 0 0 0
7 5 1 0 0 0 0
7 6 1 0 0 0 0
4 8 1 1 0 0 0
1 8 1 0 0 0 0
6 9 1 6 0 0 0
7 10 1 1 0 0 0
5 11 1 1 0 0 0
3 12 1 6 0 0 0
14 13 1 0 0 0 0
15 13 1 0 0 0 0
16 14 1 0 0 0 0
17 15 1 0 0 0 0
18 16 1 0 0 0 0
18 17 1 0 0 0 0
15 19 1 1 0 0 0
12 19 1 0 0 0 0
17 20 1 6 0 0 0
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14 23 1 1 0 0 0
25 24 1 0 0 0 0
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27 25 1 0 0 0 0
28 26 1 0 0 0 0
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26 30 1 1 0 0 0
31 30 1 0 0 0 0
28 32 1 6 0 0 0
29 33 1 1 0 0 0
27 34 1 1 0 0 0
25 21 1 6 0 0 0
36 35 2 0 0 0 0
37 36 1 0 0 0 0
39 38 1 0 0 0 0
40 38 1 0 0 0 0
41 39 1 0 0 0 0
42 40 1 0 0 0 0
43 41 1 0 0 0 0
43 42 1 0 0 0 0
38 44 1 1 0 0 0
46 45 1 0 0 0 0
47 45 1 0 0 0 0
48 46 1 0 0 0 0
49 47 1 0 0 0 0
50 48 1 0 0 0 0
50 49 1 0 0 0 0
50 44 1 6 0 0 0
42 51 1 1 0 0 0
52 51 1 0 0 0 0
43 23 1 6 0 0 0
41 53 1 1 0 0 0
39 54 1 6 0 0 0
48 55 1 1 0 0 0
46 56 1 6 0 0 0
45 57 1 1 0 0 0
49 58 1 1 0 0 0
59 58 1 0 0 0 0
60 54 1 0 0 0 0
61 60 1 0 0 0 0
62 60 2 0 0 0 0
63 56 1 0 0 0 0
64 63 1 0 0 0 0
65 63 2 0 0 0 0
67 66 2 0 0 0 0
68 66 1 0 0 0 0
69 66 1 0 0 0 0
57 66 1 0 0 0 0
71 70 2 0 0 0 0
72 70 1 0 0 0 0
73 70 1 0 0 0 0
69 70 1 0 0 0 0
74 73 1 0 0 0 0
75 74 1 0 0 0 0
76 75 1 0 0 0 0
77 76 1 0 0 0 0
78 76 1 0 0 0 0
79 78 1 0 0 0 0
35 79 1 0 0 0 0
81 80 2 0 0 0 0
82 81 1 0 0 0 0
83 82 1 0 0 0 0
84 80 1 0 0 0 0
85 83 1 0 0 0 0
87 86 2 0 0 0 0
88 87 1 0 0 0 0
89 88 1 0 0 0 0
90 86 1 0 0 0 0
80 89 1 0 0 0 0
86 91 1 0 0 0 0
92 85 2 0 0 0 0
93 92 1 0 0 0 0
94 93 1 0 0 0 0
95 85 1 0 0 0 0
96 94 1 0 0 0 0
98 97 2 0 0 0 0
99 98 1 0 0 0 0
100 99 1 0 0 0 0
101 97 1 0 0 0 0
102100 1 0 0 0 0
104103 2 0 0 0 0
105104 1 0 0 0 0
106105 1 0 0 0 0
107103 1 0 0 0 0
97106 1 0 0 0 0
109108 2 0 0 0 0
110109 1 0 0 0 0
111110 1 0 0 0 0
112108 1 0 0 0 0
103111 1 0 0 0 0
113 96 2 0 0 0 0
114113 1 0 0 0 0
115114 1 0 0 0 0
116 96 1 0 0 0 0
108115 1 0 0 0 0
117102 2 0 0 0 0
118117 1 0 0 0 0
119118 1 0 0 0 0
120102 1 0 0 0 0
121119 1 0 0 0 0
122121 2 0 0 0 0
123122 1 0 0 0 0
124123 1 0 0 0 0
125121 1 0 0 0 0
126124 1 0 0 0 0
128127 2 0 0 0 0
129128 1 0 0 0 0
130129 1 0 0 0 0
131127 1 0 0 0 0
132130 1 0 0 0 0
134133 2 0 0 0 0
135134 1 0 0 0 0
136135 1 0 0 0 0
137133 1 0 0 0 0
127136 1 0 0 0 0
139138 2 0 0 0 0
140139 1 0 0 0 0
141140 1 0 0 0 0
142138 1 0 0 0 0
133141 1 0 0 0 0
143126 2 0 0 0 0
144143 1 0 0 0 0
145144 1 0 0 0 0
146126 1 0 0 0 0
138145 1 0 0 0 0
147132 2 0 0 0 0
148147 1 0 0 0 0
149148 1 0 0 0 0
150132 1 0 0 0 0
36149 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0047826
> <DATABASE_NAME>
MIME
> <SMILES>
OC[C@H]1O[C@H](OC[C@H]2O[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(C)=O)[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)CCC=C(C)C)[C@@H](O)[C@@H](O[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/C114H190N2O32P2/c1-72(2)35-20-36-73(3)37-21-38-74(4)39-22-40-75(5)41-23-42-76(6)43-24-44-77(7)45-25-46-78(8)47-26-48-79(9)49-27-50-80(10)51-28-52-81(11)53-29-54-82(12)55-30-56-83(13)57-31-58-84(14)59-32-60-85(15)61-33-62-86(16)63-34-64-87(17)65-66-138-149(133,134)148-150(135,136)147-111-96(116-89(19)122)101(127)107(93(70-120)142-111)144-110-95(115-88(18)121)100(126)108(92(69-119)141-110)145-114-106(132)109(146-113-105(131)103(129)98(124)91(68-118)140-113)99(125)94(143-114)71-137-112-104(130)102(128)97(123)90(67-117)139-112/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,87,90-114,117-120,123-132H,20-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64-71H2,1-19H3,(H,115,121)(H,116,122)(H,133,134)(H,135,136)/b73-37+,74-39+,75-41+,76-43+,77-45+,78-47+,79-49+,80-51+,81-53+,82-55+,83-57+,84-59+,85-61+,86-63+/t87?,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102+,103+,104+,105+,106+,107-,108-,109+,110+,111+,112+,113-,114+/m1/s1
> <INCHI_KEY>
BKUXVZCTYBVOAV-JLQUOVFMSA-N
> <FORMULA>
C114H190N2O32P2
> <MOLECULAR_WEIGHT>
2162.6701
> <EXACT_MASS>
2161.277695018
> <JCHEM_ACCEPTOR_COUNT>
29
> <JCHEM_AVERAGE_POLARIZABILITY>
248.63607218356938
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
18
> <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)-3,5-dihydroxy-4-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-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>
6.70
> <JCHEM_LOGP>
15.74727626033334
> <ALOGPS_LOGS>
-5.48
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.1717817365849976
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7444953207683294
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786216345358644
> <JCHEM_POLAR_SURFACE_AREA>
526.7800000000001
> <JCHEM_REFRACTIVITY>
589.4685000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
68
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.14e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-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:0x00007fdb360c3a78>HMDB0012119
RDKit 3D
(Mannosyl)3-(N-acetylglucosaminyl)2-diphosphodolichol
340344 0 0 0 0 0 0 0 0999 V2000
1.0093 4.6756 -6.6108 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4247 4.8512 -6.2108 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2213 5.3951 -7.0081 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8679 4.4150 -4.9533 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2384 4.5512 -4.4840 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3751 5.2354 -3.2019 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8999 6.5357 -3.2220 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1554 7.2695 -2.3064 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5492 8.5291 -2.8477 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9062 8.3376 -4.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8458 7.7285 -5.0350 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7360 9.1276 -1.9383 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8053 8.7525 -0.6324 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8334 7.8148 -0.2742 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7322 8.4114 0.8595 P 0 0 0 0 0 5 0 0 0 0 0 0
1.1223 9.7956 1.2390 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9429 7.4456 2.2647 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8102 8.2713 0.2631 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0354 8.8838 1.1726 P 0 0 0 0 0 5 0 0 0 0 0 0
-3.3527 8.1381 0.9575 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3415 10.4984 0.6873 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7653 8.8631 2.8637 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5279 9.8350 3.4473 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5098 9.9711 4.9262 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9821 8.7729 5.6784 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9565 9.1887 7.1802 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0305 7.5816 5.6251 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7062 7.9369 6.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1952 6.7723 6.2586 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4519 6.7536 5.8508 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0401 8.0288 5.3583 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3240 5.5633 5.8318 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6178 4.2895 6.2960 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6759 3.2245 6.2113 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6658 2.2260 5.3667 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5396 2.1082 4.4061 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7810 1.1927 5.3337 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3843 1.3763 3.9465 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5123 0.5364 3.6164 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6927 -0.1855 2.4865 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6315 -0.1220 1.4788 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9123 -0.9644 2.2728 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8244 -2.4150 1.9983 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1159 -2.7365 0.7167 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8216 -3.1537 -0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3164 -3.3010 -0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2190 -3.4693 -1.6304 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4823 -4.8804 -2.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8571 -5.0554 -3.4362 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9921 -5.9973 -3.7435 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5882 -6.9740 -2.7037 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3892 -6.0409 -5.1441 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9033 -5.9126 -4.9961 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1544 -5.9045 -6.2407 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2502 -6.8661 -6.5111 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0746 -7.9403 -5.4714 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5128 -6.7981 -7.7844 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9654 -6.5158 -7.4962 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5178 -7.5485 -6.6021 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8564 -7.2455 -5.3279 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6647 -5.8569 -4.8510 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3618 -8.2952 -4.4459 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6687 -8.0713 -3.7584 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6063 -6.8575 -2.8867 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2314 -6.9212 -1.6013 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8736 -8.2479 -1.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1967 -5.6839 -0.7705 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8175 -5.3153 -0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1595 -6.3979 0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0373 -6.9559 0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5594 -6.4123 -1.2296 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6694 -8.0275 0.7273 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1956 -8.6567 1.9641 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0977 -7.8627 3.1725 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9977 -7.7403 3.8761 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2912 -8.3796 3.5624 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9261 -6.9179 5.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3828 -7.8114 6.3062 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3483 -7.1429 7.6211 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4318 -6.5895 8.1695 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7309 -6.6425 7.4122 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4592 -6.0159 9.5144 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6893 -4.5543 9.6232 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8793 -3.9930 8.9675 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6649 -2.9626 8.1353 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2769 -2.4352 7.9104 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7809 -2.3280 7.4126 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5311 -2.4114 5.9041 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6348 -1.7402 5.1790 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3163 -2.4149 4.2591 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0006 -3.8242 3.9404 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4287 -1.7395 3.5086 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1157 -1.7445 2.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2443 -1.0711 1.3001 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9871 -1.6977 0.4007 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6507 -3.1457 0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1089 -1.0440 -0.3248 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2705 0.3813 0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4161 1.0303 -0.6278 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2610 2.0583 -1.4470 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9155 2.6332 -1.7036 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4581 2.6324 -2.1102 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1433 8.3262 -0.1164 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7603 9.3627 0.6644 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0306 9.2083 2.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6583 10.2392 2.8941 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7193 8.1163 2.6319 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0457 7.7485 -1.1584 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8928 6.7666 -0.7087 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4034 4.5278 -2.4825 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7025 3.4468 -1.9209 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5647 2.8480 -0.8274 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8428 3.7790 0.1629 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4753 2.4816 -3.0807 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1726 2.0356 -3.0117 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1556 0.7168 -2.5730 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9886 -0.0761 -3.6850 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8154 -0.7501 -3.7751 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5116 -1.0635 -5.2042 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4210 0.0568 -5.9884 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1247 -0.2188 -7.3206 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0438 0.3315 -7.7394 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0460 1.1506 -8.8213 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3899 1.4923 -9.2455 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9738 0.2441 -9.5440 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6722 0.4844 -10.0333 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1328 1.4957 -10.8747 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8745 -0.3423 -9.6244 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4365 -1.6531 -9.4281 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2581 0.1879 -8.2342 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4803 -0.3393 -7.8192 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6637 -0.0392 -3.1420 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5055 -0.7845 -3.2928 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8865 0.1932 -1.6750 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0809 1.2919 -1.3347 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9012 0.9565 -0.3992 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7277 1.5912 0.7982 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6054 1.1311 1.7563 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3809 -0.3382 2.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0880 -0.6137 2.4496 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0502 1.2888 1.3098 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6762 2.1335 2.2215 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1137 1.9537 -0.0547 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4338 1.8940 -0.4955 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2757 1.1053 -0.9874 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8786 -0.1471 -1.1210 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3019 0.5392 -1.4040 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3738 1.6510 -0.5203 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7914 3.1387 -4.3999 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1748 3.2406 -4.5079 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8587 4.9434 -7.6859 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6765 3.6027 -6.5443 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3193 5.3200 -6.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2057 3.9649 -4.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7864 5.0637 -5.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4706 5.1497 -2.5745 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3489 6.6832 -1.8178 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4140 9.2390 -3.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0478 7.6364 -4.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6739 9.3132 -4.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1285 8.3247 -5.7880 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5346 9.6844 -0.0441 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3340 6.6628 2.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1828 10.5847 -0.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3023 10.8554 3.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6048 9.5789 3.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2323 10.8073 5.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5334 10.3505 5.3144 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0542 9.8145 7.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3737 8.6001 4.6919 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3397 8.6105 6.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9847 7.8416 4.7792 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7869 5.3556 4.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1420 5.7234 6.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7506 4.0539 5.6725 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3259 4.4293 7.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5150 3.2999 6.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5905 2.0808 4.9842 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5829 1.1460 3.8393 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5696 2.9387 3.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4906 1.4029 6.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3844 0.1685 5.4743 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5365 1.3522 3.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7547 2.4503 3.9505 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3406 0.4400 4.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0516 -0.3354 0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8814 -0.9004 1.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0790 0.8412 1.4528 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6356 -0.7830 3.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.0601 -2.6549 0.6434 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.9983 -7.3295 3.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
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-12.4065 3.7486 -2.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9587 7.4737 0.6093 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0187 10.2567 0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1277 10.3974 3.8575 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6836 11.1956 2.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7179 9.9604 3.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6532 8.5772 -1.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2653 7.0139 0.1516 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7715 3.8443 -1.5007 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5774 2.5672 -1.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0762 1.9819 -0.3629 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5882 3.4811 1.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2227 1.6827 -2.8996 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2454 0.4965 -2.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9384 -1.7315 -3.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5999 -1.7263 -5.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3281 -1.7155 -5.6414 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0247 -1.3415 -7.3762 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5148 2.0942 -8.5443 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4264 2.1532 -10.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.8125 1.2031 -11.5259 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7403 -0.2506 -10.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5076 -2.1170 -10.3011 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3413 1.2832 -8.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3898 -1.3214 -7.7683 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4916 0.9305 -3.6299 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.5674 -0.7049 -1.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.7286 -0.2939 -0.7740 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7985 2.3494 -0.9104 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4292 2.4929 -5.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6453 2.9144 -3.7169 H 0 0 0 0 0 0 0 0 0 0 0 0
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149339 1 6
150340 1 0
M END
PDB for #<Metabolite:0x00007fdb360c3a78>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 24.719 -16.458 0.000 0.00 0.00 O+0 HETATM 2 O UNK 0 24.720 -19.538 0.000 0.00 0.00 O+0 HETATM 3 C UNK 0 24.720 -21.078 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 23.386 -18.768 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 23.386 -21.848 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 22.052 -19.538 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 22.052 -21.078 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 23.386 -17.228 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 20.718 -18.768 0.000 0.00 0.00 O+0 HETATM 10 O UNK 0 20.718 -21.848 0.000 0.00 0.00 O+0 HETATM 11 O UNK 0 23.386 -23.388 0.000 0.00 0.00 O+0 HETATM 12 O UNK 0 26.053 -21.848 0.000 0.00 0.00 O+0 HETATM 13 O UNK 0 28.723 -23.383 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 30.058 -24.150 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 27.391 -24.155 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 30.061 -25.690 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 27.394 -25.695 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 28.729 -26.463 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 26.056 -23.388 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 26.061 -26.468 0.000 0.00 0.00 O+0 HETATM 21 O UNK 0 28.732 -28.003 0.000 0.00 0.00 O+0 HETATM 22 O UNK 0 31.396 -26.458 0.000 0.00 0.00 O+0 HETATM 23 O UNK 0 31.391 -23.378 0.000 0.00 0.00 O+0 HETATM 24 O UNK 0 26.064 -28.010 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 27.400 -28.776 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 24.733 -28.783 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 27.404 -30.316 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 24.737 -30.323 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 26.072 -31.090 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 23.397 -28.017 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 23.393 -26.477 0.000 0.00 0.00 O+0 HETATM 32 O UNK 0 23.405 -31.096 0.000 0.00 0.00 O+0 HETATM 33 O UNK 0 26.076 -32.630 0.000 0.00 0.00 O+0 HETATM 34 O UNK 0 28.739 -31.083 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 49.554 -14.969 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 50.863 -14.157 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 50.814 -12.618 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 36.000 -23.064 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 35.322 -24.447 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 35.141 -21.786 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 33.786 -24.552 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 33.605 -21.890 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 32.927 -23.273 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 37.536 -22.960 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 42.245 -22.700 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 41.567 -24.082 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 41.388 -21.421 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 40.030 -24.186 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 39.851 -21.524 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 39.173 -22.907 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 32.746 -20.612 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 33.424 -19.229 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 33.108 -25.935 0.000 0.00 0.00 O+0 HETATM 54 N UNK 0 36.181 -25.725 0.000 0.00 0.00 N+0 HETATM 55 O UNK 0 39.351 -25.568 0.000 0.00 0.00 O+0 HETATM 56 N UNK 0 42.424 -25.361 0.000 0.00 0.00 N+0 HETATM 57 O UNK 0 43.692 -22.654 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 38.994 -20.245 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 39.672 -18.863 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 35.503 -27.108 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 36.362 -28.387 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 33.967 -27.213 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 41.746 -26.744 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 42.603 -28.023 0.000 0.00 0.00 C+0 HETATM 65 O UNK 0 40.209 -26.847 0.000 0.00 0.00 O+0 HETATM 66 P UNK 0 44.419 -21.296 0.000 0.00 0.00 P+0 HETATM 67 O UNK 0 45.777 -22.023 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 45.146 -19.939 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 43.062 -20.569 0.000 0.00 0.00 O+0 HETATM 70 P UNK 0 43.012 -19.030 0.000 0.00 0.00 P+0 HETATM 71 O UNK 0 41.473 -19.079 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 44.552 -18.981 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 42.963 -17.491 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 44.272 -16.679 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 44.222 -15.139 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 45.531 -14.327 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 45.482 -12.788 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 46.888 -15.054 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 48.197 -14.242 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 120.054 -9.463 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 118.776 -10.322 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 117.393 -9.644 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 116.115 -10.502 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 119.950 -7.927 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 114.732 -9.824 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 125.377 -9.102 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 124.098 -9.961 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 122.716 -9.283 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 121.437 -10.141 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 125.273 -7.566 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 126.760 -9.780 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 113.454 -10.683 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 112.071 -10.005 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 110.792 -10.863 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 114.628 -8.288 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 109.410 -10.185 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 93.442 -11.269 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 92.164 -12.127 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 90.781 -11.449 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 89.503 -12.307 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 93.338 -9.732 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 88.120 -11.630 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 98.765 -10.907 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 97.486 -11.766 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 96.103 -11.088 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 94.825 -11.946 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 98.661 -9.371 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 104.087 -10.546 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 102.809 -11.405 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 101.426 -10.727 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 100.147 -11.585 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 103.983 -9.010 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 108.131 -11.044 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 106.748 -10.366 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 105.470 -11.224 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 109.305 -8.649 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 86.841 -12.488 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 85.459 -11.810 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 84.180 -12.669 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 88.016 -10.093 0.000 0.00 0.00 C+0 HETATM 121 C UNK 0 82.797 -11.991 0.000 0.00 0.00 C+0 HETATM 122 C UNK 0 81.519 -12.849 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 80.136 -12.171 0.000 0.00 0.00 C+0 HETATM 124 C UNK 0 78.858 -13.030 0.000 0.00 0.00 C+0 HETATM 125 C UNK 0 82.693 -10.454 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 77.475 -12.352 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 61.508 -13.435 0.000 0.00 0.00 C+0 HETATM 128 C UNK 0 60.229 -14.293 0.000 0.00 0.00 C+0 HETATM 129 C UNK 0 58.846 -13.615 0.000 0.00 0.00 C+0 HETATM 130 C UNK 0 57.568 -14.474 0.000 0.00 0.00 C+0 HETATM 131 C UNK 0 61.403 -11.898 0.000 0.00 0.00 C+0 HETATM 132 C UNK 0 56.185 -13.796 0.000 0.00 0.00 C+0 HETATM 133 C UNK 0 66.830 -13.074 0.000 0.00 0.00 C+0 HETATM 134 C UNK 0 65.552 -13.932 0.000 0.00 0.00 C+0 HETATM 135 C UNK 0 64.169 -13.254 0.000 0.00 0.00 C+0 HETATM 136 C UNK 0 62.890 -14.113 0.000 0.00 0.00 C+0 HETATM 137 C UNK 0 66.726 -11.537 0.000 0.00 0.00 C+0 HETATM 138 C UNK 0 72.153 -12.713 0.000 0.00 0.00 C+0 HETATM 139 C UNK 0 70.874 -13.571 0.000 0.00 0.00 C+0 HETATM 140 C UNK 0 69.491 -12.893 0.000 0.00 0.00 C+0 HETATM 141 C UNK 0 68.213 -13.752 0.000 0.00 0.00 C+0 HETATM 142 C UNK 0 72.048 -11.176 0.000 0.00 0.00 C+0 HETATM 143 C UNK 0 76.197 -13.210 0.000 0.00 0.00 C+0 HETATM 144 C UNK 0 74.814 -12.532 0.000 0.00 0.00 C+0 HETATM 145 C UNK 0 73.535 -13.391 0.000 0.00 0.00 C+0 HETATM 146 C UNK 0 77.371 -10.815 0.000 0.00 0.00 C+0 HETATM 147 C UNK 0 54.907 -14.654 0.000 0.00 0.00 C+0 HETATM 148 C UNK 0 53.524 -13.976 0.000 0.00 0.00 C+0 HETATM 149 C UNK 0 52.246 -14.835 0.000 0.00 0.00 C+0 HETATM 150 C UNK 0 56.081 -12.259 0.000 0.00 0.00 C+0 CONECT 1 8 CONECT 2 3 4 CONECT 3 2 5 12 CONECT 4 2 6 8 CONECT 5 3 7 11 CONECT 6 4 7 9 CONECT 7 5 6 10 CONECT 8 4 1 CONECT 9 6 CONECT 10 7 CONECT 11 5 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 43 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 CONECT 35 36 79 CONECT 36 35 37 149 CONECT 37 36 CONECT 38 39 40 44 CONECT 39 38 41 54 CONECT 40 38 42 CONECT 41 39 43 53 CONECT 42 40 43 51 CONECT 43 41 42 23 CONECT 44 38 50 CONECT 45 46 47 57 CONECT 46 45 48 56 CONECT 47 45 49 CONECT 48 46 50 55 CONECT 49 47 50 58 CONECT 50 48 49 44 CONECT 51 42 52 CONECT 52 51 CONECT 53 41 CONECT 54 39 60 CONECT 55 48 CONECT 56 46 63 CONECT 57 45 66 CONECT 58 49 59 CONECT 59 58 CONECT 60 54 61 62 CONECT 61 60 CONECT 62 60 CONECT 63 56 64 65 CONECT 64 63 CONECT 65 63 CONECT 66 67 68 69 57 CONECT 67 66 CONECT 68 66 CONECT 69 66 70 CONECT 70 71 72 73 69 CONECT 71 70 CONECT 72 70 CONECT 73 70 74 CONECT 74 73 75 CONECT 75 74 76 CONECT 76 75 77 78 CONECT 77 76 CONECT 78 76 79 CONECT 79 78 35 CONECT 80 81 84 89 CONECT 81 80 82 CONECT 82 81 83 CONECT 83 82 85 CONECT 84 80 CONECT 85 83 92 95 CONECT 86 87 90 91 CONECT 87 86 88 CONECT 88 87 89 CONECT 89 88 80 CONECT 90 86 CONECT 91 86 CONECT 92 85 93 CONECT 93 92 94 CONECT 94 93 96 CONECT 95 85 CONECT 96 94 113 116 CONECT 97 98 101 106 CONECT 98 97 99 CONECT 99 98 100 CONECT 100 99 102 CONECT 101 97 CONECT 102 100 117 120 CONECT 103 104 107 111 CONECT 104 103 105 CONECT 105 104 106 CONECT 106 105 97 CONECT 107 103 CONECT 108 109 112 115 CONECT 109 108 110 CONECT 110 109 111 CONECT 111 110 103 CONECT 112 108 CONECT 113 96 114 CONECT 114 113 115 CONECT 115 114 108 CONECT 116 96 CONECT 117 102 118 CONECT 118 117 119 CONECT 119 118 121 CONECT 120 102 CONECT 121 119 122 125 CONECT 122 121 123 CONECT 123 122 124 CONECT 124 123 126 CONECT 125 121 CONECT 126 124 143 146 CONECT 127 128 131 136 CONECT 128 127 129 CONECT 129 128 130 CONECT 130 129 132 CONECT 131 127 CONECT 132 130 147 150 CONECT 133 134 137 141 CONECT 134 133 135 CONECT 135 134 136 CONECT 136 135 127 CONECT 137 133 CONECT 138 139 142 145 CONECT 139 138 140 CONECT 140 139 141 CONECT 141 140 133 CONECT 142 138 CONECT 143 126 144 CONECT 144 143 145 CONECT 145 144 138 CONECT 146 126 CONECT 147 132 148 CONECT 148 147 149 CONECT 149 148 36 CONECT 150 132 MASTER 0 0 0 0 0 0 0 0 150 0 308 0 END 3D PDB for #<Metabolite:0x00007fdb360c3a78>COMPND HMDB0012119 HETATM 1 C1 UNL 1 1.009 4.676 -6.611 1.00 0.00 C HETATM 2 C2 UNL 1 2.425 4.851 -6.211 1.00 0.00 C HETATM 3 O1 UNL 1 3.221 5.395 -7.008 1.00 0.00 O HETATM 4 N1 UNL 1 2.868 4.415 -4.953 1.00 0.00 N HETATM 5 C3 UNL 1 4.238 4.551 -4.484 1.00 0.00 C HETATM 6 C4 UNL 1 4.375 5.235 -3.202 1.00 0.00 C HETATM 7 O2 UNL 1 4.900 6.536 -3.222 1.00 0.00 O HETATM 8 C5 UNL 1 4.155 7.269 -2.306 1.00 0.00 C HETATM 9 C6 UNL 1 3.549 8.529 -2.848 1.00 0.00 C HETATM 10 C7 UNL 1 2.906 8.338 -4.202 1.00 0.00 C HETATM 11 O3 UNL 1 3.846 7.728 -5.035 1.00 0.00 O HETATM 12 O4 UNL 1 2.736 9.128 -1.938 1.00 0.00 O HETATM 13 C8 UNL 1 2.805 8.752 -0.632 1.00 0.00 C HETATM 14 O5 UNL 1 1.833 7.815 -0.274 1.00 0.00 O HETATM 15 P1 UNL 1 0.732 8.411 0.859 1.00 0.00 P HETATM 16 O6 UNL 1 1.122 9.796 1.239 1.00 0.00 O HETATM 17 O7 UNL 1 0.943 7.446 2.265 1.00 0.00 O HETATM 18 O8 UNL 1 -0.810 8.271 0.263 1.00 0.00 O HETATM 19 P2 UNL 1 -2.035 8.884 1.173 1.00 0.00 P HETATM 20 O9 UNL 1 -3.353 8.138 0.958 1.00 0.00 O HETATM 21 O10 UNL 1 -2.341 10.498 0.687 1.00 0.00 O HETATM 22 O11 UNL 1 -1.765 8.863 2.864 1.00 0.00 O HETATM 23 C9 UNL 1 -2.528 9.835 3.447 1.00 0.00 C HETATM 24 C10 UNL 1 -2.510 9.971 4.926 1.00 0.00 C HETATM 25 C11 UNL 1 -2.982 8.773 5.678 1.00 0.00 C HETATM 26 C12 UNL 1 -2.956 9.189 7.180 1.00 0.00 C HETATM 27 C13 UNL 1 -2.030 7.582 5.625 1.00 0.00 C HETATM 28 C14 UNL 1 -0.706 7.937 6.275 1.00 0.00 C HETATM 29 C15 UNL 1 0.195 6.772 6.259 1.00 0.00 C HETATM 30 C16 UNL 1 1.452 6.754 5.851 1.00 0.00 C HETATM 31 C17 UNL 1 2.040 8.029 5.358 1.00 0.00 C HETATM 32 C18 UNL 1 2.324 5.563 5.832 1.00 0.00 C HETATM 33 C19 UNL 1 1.618 4.290 6.296 1.00 0.00 C HETATM 34 C20 UNL 1 2.676 3.224 6.211 1.00 0.00 C HETATM 35 C21 UNL 1 2.666 2.226 5.367 1.00 0.00 C HETATM 36 C22 UNL 1 1.540 2.108 4.406 1.00 0.00 C HETATM 37 C23 UNL 1 3.781 1.193 5.334 1.00 0.00 C HETATM 38 C24 UNL 1 4.384 1.376 3.947 1.00 0.00 C HETATM 39 C25 UNL 1 5.512 0.536 3.616 1.00 0.00 C HETATM 40 C26 UNL 1 5.693 -0.186 2.486 1.00 0.00 C HETATM 41 C27 UNL 1 4.632 -0.122 1.479 1.00 0.00 C HETATM 42 C28 UNL 1 6.912 -0.964 2.273 1.00 0.00 C HETATM 43 C29 UNL 1 6.824 -2.415 1.998 1.00 0.00 C HETATM 44 C30 UNL 1 6.116 -2.737 0.717 1.00 0.00 C HETATM 45 C31 UNL 1 6.822 -3.154 -0.318 1.00 0.00 C HETATM 46 C32 UNL 1 8.316 -3.301 -0.199 1.00 0.00 C HETATM 47 C33 UNL 1 6.219 -3.469 -1.630 1.00 0.00 C HETATM 48 C34 UNL 1 6.482 -4.880 -2.088 1.00 0.00 C HETATM 49 C35 UNL 1 5.857 -5.055 -3.436 1.00 0.00 C HETATM 50 C36 UNL 1 4.992 -5.997 -3.743 1.00 0.00 C HETATM 51 C37 UNL 1 4.588 -6.974 -2.704 1.00 0.00 C HETATM 52 C38 UNL 1 4.389 -6.041 -5.144 1.00 0.00 C HETATM 53 C39 UNL 1 2.903 -5.913 -4.996 1.00 0.00 C HETATM 54 C40 UNL 1 2.154 -5.904 -6.241 1.00 0.00 C HETATM 55 C41 UNL 1 1.250 -6.866 -6.511 1.00 0.00 C HETATM 56 C42 UNL 1 1.075 -7.940 -5.471 1.00 0.00 C HETATM 57 C43 UNL 1 0.513 -6.798 -7.784 1.00 0.00 C HETATM 58 C44 UNL 1 -0.965 -6.516 -7.496 1.00 0.00 C HETATM 59 C45 UNL 1 -1.518 -7.549 -6.602 1.00 0.00 C HETATM 60 C46 UNL 1 -1.856 -7.245 -5.328 1.00 0.00 C HETATM 61 C47 UNL 1 -1.665 -5.857 -4.851 1.00 0.00 C HETATM 62 C48 UNL 1 -2.362 -8.295 -4.446 1.00 0.00 C HETATM 63 C49 UNL 1 -3.669 -8.071 -3.758 1.00 0.00 C HETATM 64 C50 UNL 1 -3.606 -6.857 -2.887 1.00 0.00 C HETATM 65 C51 UNL 1 -3.231 -6.921 -1.601 1.00 0.00 C HETATM 66 C52 UNL 1 -2.874 -8.248 -1.045 1.00 0.00 C HETATM 67 C53 UNL 1 -3.197 -5.684 -0.771 1.00 0.00 C HETATM 68 C54 UNL 1 -1.818 -5.315 -0.323 1.00 0.00 C HETATM 69 C55 UNL 1 -1.160 -6.398 0.455 1.00 0.00 C HETATM 70 C56 UNL 1 -0.037 -6.956 0.077 1.00 0.00 C HETATM 71 C57 UNL 1 0.559 -6.412 -1.230 1.00 0.00 C HETATM 72 C58 UNL 1 0.669 -8.028 0.727 1.00 0.00 C HETATM 73 C59 UNL 1 0.196 -8.657 1.964 1.00 0.00 C HETATM 74 C60 UNL 1 0.098 -7.863 3.172 1.00 0.00 C HETATM 75 C61 UNL 1 -0.998 -7.740 3.876 1.00 0.00 C HETATM 76 C62 UNL 1 -2.291 -8.380 3.562 1.00 0.00 C HETATM 77 C63 UNL 1 -0.926 -6.918 5.157 1.00 0.00 C HETATM 78 C64 UNL 1 -1.383 -7.811 6.306 1.00 0.00 C HETATM 79 C65 UNL 1 -1.348 -7.143 7.621 1.00 0.00 C HETATM 80 C66 UNL 1 -2.432 -6.589 8.169 1.00 0.00 C HETATM 81 C67 UNL 1 -3.731 -6.643 7.412 1.00 0.00 C HETATM 82 C68 UNL 1 -2.459 -6.016 9.514 1.00 0.00 C HETATM 83 C69 UNL 1 -2.689 -4.554 9.623 1.00 0.00 C HETATM 84 C70 UNL 1 -3.879 -3.993 8.967 1.00 0.00 C HETATM 85 C71 UNL 1 -3.665 -2.963 8.135 1.00 0.00 C HETATM 86 C72 UNL 1 -2.277 -2.435 7.910 1.00 0.00 C HETATM 87 C73 UNL 1 -4.781 -2.328 7.413 1.00 0.00 C HETATM 88 C74 UNL 1 -4.531 -2.411 5.904 1.00 0.00 C HETATM 89 C75 UNL 1 -5.635 -1.740 5.179 1.00 0.00 C HETATM 90 C76 UNL 1 -6.316 -2.415 4.259 1.00 0.00 C HETATM 91 C77 UNL 1 -6.001 -3.824 3.940 1.00 0.00 C HETATM 92 C78 UNL 1 -7.429 -1.739 3.509 1.00 0.00 C HETATM 93 C79 UNL 1 -7.116 -1.745 2.023 1.00 0.00 C HETATM 94 C80 UNL 1 -8.244 -1.071 1.300 1.00 0.00 C HETATM 95 C81 UNL 1 -8.987 -1.698 0.401 1.00 0.00 C HETATM 96 C82 UNL 1 -8.651 -3.146 0.122 1.00 0.00 C HETATM 97 C83 UNL 1 -10.109 -1.044 -0.325 1.00 0.00 C HETATM 98 C84 UNL 1 -10.271 0.381 0.095 1.00 0.00 C HETATM 99 C85 UNL 1 -11.416 1.030 -0.628 1.00 0.00 C HETATM 100 C86 UNL 1 -11.261 2.058 -1.447 1.00 0.00 C HETATM 101 C87 UNL 1 -9.915 2.633 -1.704 1.00 0.00 C HETATM 102 C88 UNL 1 -12.458 2.632 -2.110 1.00 0.00 C HETATM 103 C89 UNL 1 4.143 8.326 -0.116 1.00 0.00 C HETATM 104 N2 UNL 1 4.760 9.363 0.664 1.00 0.00 N HETATM 105 C90 UNL 1 5.031 9.208 2.054 1.00 0.00 C HETATM 106 C91 UNL 1 5.658 10.239 2.894 1.00 0.00 C HETATM 107 O12 UNL 1 4.719 8.116 2.632 1.00 0.00 O HETATM 108 C92 UNL 1 5.046 7.749 -1.158 1.00 0.00 C HETATM 109 O13 UNL 1 5.893 6.767 -0.709 1.00 0.00 O HETATM 110 O14 UNL 1 5.403 4.528 -2.483 1.00 0.00 O HETATM 111 C93 UNL 1 4.703 3.447 -1.921 1.00 0.00 C HETATM 112 C94 UNL 1 5.565 2.848 -0.827 1.00 0.00 C HETATM 113 O15 UNL 1 5.843 3.779 0.163 1.00 0.00 O HETATM 114 C95 UNL 1 4.475 2.482 -3.081 1.00 0.00 C HETATM 115 O16 UNL 1 3.173 2.036 -3.012 1.00 0.00 O HETATM 116 C96 UNL 1 3.156 0.717 -2.573 1.00 0.00 C HETATM 117 O17 UNL 1 2.989 -0.076 -3.685 1.00 0.00 O HETATM 118 C97 UNL 1 1.815 -0.750 -3.775 1.00 0.00 C HETATM 119 C98 UNL 1 1.512 -1.064 -5.204 1.00 0.00 C HETATM 120 O18 UNL 1 1.421 0.057 -5.988 1.00 0.00 O HETATM 121 C99 UNL 1 1.125 -0.219 -7.321 1.00 0.00 C HETATM 122 O19 UNL 1 -0.044 0.331 -7.739 1.00 0.00 O HETATM 123 CA0 UNL 1 0.046 1.151 -8.821 1.00 0.00 C HETATM 124 CA1 UNL 1 -1.390 1.492 -9.246 1.00 0.00 C HETATM 125 O20 UNL 1 -1.974 0.244 -9.544 1.00 0.00 O HETATM 126 CA2 UNL 1 0.672 0.484 -10.033 1.00 0.00 C HETATM 127 O21 UNL 1 1.133 1.496 -10.875 1.00 0.00 O HETATM 128 CA3 UNL 1 1.875 -0.342 -9.624 1.00 0.00 C HETATM 129 O22 UNL 1 1.436 -1.653 -9.428 1.00 0.00 O HETATM 130 CA4 UNL 1 2.258 0.188 -8.234 1.00 0.00 C HETATM 131 O23 UNL 1 3.480 -0.339 -7.819 1.00 0.00 O HETATM 132 CA5 UNL 1 0.664 -0.039 -3.142 1.00 0.00 C HETATM 133 O24 UNL 1 -0.505 -0.785 -3.293 1.00 0.00 O HETATM 134 CA6 UNL 1 0.886 0.193 -1.675 1.00 0.00 C HETATM 135 O25 UNL 1 0.081 1.292 -1.335 1.00 0.00 O HETATM 136 CA7 UNL 1 -0.901 0.957 -0.399 1.00 0.00 C HETATM 137 O26 UNL 1 -0.728 1.591 0.798 1.00 0.00 O HETATM 138 CA8 UNL 1 -1.605 1.131 1.756 1.00 0.00 C HETATM 139 CA9 UNL 1 -1.381 -0.338 2.028 1.00 0.00 C HETATM 140 O27 UNL 1 -0.088 -0.614 2.450 1.00 0.00 O HETATM 141 CB0 UNL 1 -3.050 1.289 1.310 1.00 0.00 C HETATM 142 O28 UNL 1 -3.676 2.134 2.221 1.00 0.00 O HETATM 143 CB1 UNL 1 -3.114 1.954 -0.055 1.00 0.00 C HETATM 144 O29 UNL 1 -4.434 1.894 -0.496 1.00 0.00 O HETATM 145 CB2 UNL 1 -2.276 1.105 -0.987 1.00 0.00 C HETATM 146 O30 UNL 1 -2.879 -0.147 -1.121 1.00 0.00 O HETATM 147 CB3 UNL 1 2.302 0.539 -1.404 1.00 0.00 C HETATM 148 O31 UNL 1 2.374 1.651 -0.520 1.00 0.00 O HETATM 149 CB4 UNL 1 4.791 3.139 -4.400 1.00 0.00 C HETATM 150 O32 UNL 1 6.175 3.241 -4.508 1.00 0.00 O HETATM 151 H1 UNL 1 0.859 4.943 -7.686 1.00 0.00 H HETATM 152 H2 UNL 1 0.676 3.603 -6.544 1.00 0.00 H HETATM 153 H3 UNL 1 0.319 5.320 -6.000 1.00 0.00 H HETATM 154 H4 UNL 1 2.206 3.965 -4.282 1.00 0.00 H HETATM 155 H5 UNL 1 4.786 5.064 -5.327 1.00 0.00 H HETATM 156 H6 UNL 1 3.471 5.150 -2.574 1.00 0.00 H HETATM 157 H7 UNL 1 3.349 6.683 -1.818 1.00 0.00 H HETATM 158 H8 UNL 1 4.414 9.239 -3.026 1.00 0.00 H HETATM 159 H9 UNL 1 2.048 7.636 -4.141 1.00 0.00 H HETATM 160 H10 UNL 1 2.674 9.313 -4.631 1.00 0.00 H HETATM 161 H11 UNL 1 4.129 8.325 -5.788 1.00 0.00 H HETATM 162 H12 UNL 1 2.535 9.684 -0.044 1.00 0.00 H HETATM 163 H13 UNL 1 0.334 6.663 2.130 1.00 0.00 H HETATM 164 H14 UNL 1 -2.183 10.585 -0.290 1.00 0.00 H HETATM 165 H15 UNL 1 -2.302 10.855 3.014 1.00 0.00 H HETATM 166 H16 UNL 1 -3.605 9.579 3.175 1.00 0.00 H HETATM 167 H17 UNL 1 -3.232 10.807 5.172 1.00 0.00 H HETATM 168 H18 UNL 1 -1.533 10.350 5.314 1.00 0.00 H HETATM 169 H19 UNL 1 -3.963 8.465 5.365 1.00 0.00 H HETATM 170 H20 UNL 1 -2.054 9.815 7.299 1.00 0.00 H HETATM 171 H21 UNL 1 -2.898 8.301 7.825 1.00 0.00 H HETATM 172 H22 UNL 1 -3.858 9.801 7.406 1.00 0.00 H HETATM 173 H23 UNL 1 -1.852 7.241 4.604 1.00 0.00 H HETATM 174 H24 UNL 1 -2.485 6.768 6.218 1.00 0.00 H HETATM 175 H25 UNL 1 -0.942 8.129 7.356 1.00 0.00 H HETATM 176 H26 UNL 1 -0.258 8.850 5.851 1.00 0.00 H HETATM 177 H27 UNL 1 -0.196 5.803 6.621 1.00 0.00 H HETATM 178 H28 UNL 1 1.374 8.600 4.692 1.00 0.00 H HETATM 179 H29 UNL 1 2.340 8.611 6.261 1.00 0.00 H HETATM 180 H30 UNL 1 2.985 7.842 4.779 1.00 0.00 H HETATM 181 H31 UNL 1 2.787 5.356 4.854 1.00 0.00 H HETATM 182 H32 UNL 1 3.142 5.723 6.579 1.00 0.00 H HETATM 183 H33 UNL 1 0.751 4.054 5.672 1.00 0.00 H HETATM 184 H34 UNL 1 1.326 4.429 7.345 1.00 0.00 H HETATM 185 H35 UNL 1 3.515 3.300 6.914 1.00 0.00 H HETATM 186 H36 UNL 1 0.591 2.081 4.984 1.00 0.00 H HETATM 187 H37 UNL 1 1.583 1.146 3.839 1.00 0.00 H HETATM 188 H38 UNL 1 1.570 2.939 3.667 1.00 0.00 H HETATM 189 H39 UNL 1 4.491 1.403 6.139 1.00 0.00 H HETATM 190 H40 UNL 1 3.384 0.169 5.474 1.00 0.00 H HETATM 191 H41 UNL 1 3.537 1.352 3.238 1.00 0.00 H HETATM 192 H42 UNL 1 4.755 2.450 3.951 1.00 0.00 H HETATM 193 H43 UNL 1 6.341 0.440 4.335 1.00 0.00 H HETATM 194 H44 UNL 1 5.052 -0.335 0.451 1.00 0.00 H HETATM 195 H45 UNL 1 3.881 -0.900 1.684 1.00 0.00 H HETATM 196 H46 UNL 1 4.079 0.841 1.453 1.00 0.00 H HETATM 197 H47 UNL 1 7.636 -0.783 3.139 1.00 0.00 H HETATM 198 H48 UNL 1 7.427 -0.491 1.373 1.00 0.00 H HETATM 199 H49 UNL 1 7.853 -2.806 1.907 1.00 0.00 H HETATM 200 H50 UNL 1 6.337 -2.994 2.823 1.00 0.00 H HETATM 201 H51 UNL 1 5.060 -2.655 0.643 1.00 0.00 H HETATM 202 H52 UNL 1 8.589 -4.104 0.497 1.00 0.00 H HETATM 203 H53 UNL 1 8.763 -3.558 -1.177 1.00 0.00 H HETATM 204 H54 UNL 1 8.794 -2.357 0.121 1.00 0.00 H HETATM 205 H55 UNL 1 6.649 -2.780 -2.399 1.00 0.00 H HETATM 206 H56 UNL 1 5.130 -3.253 -1.626 1.00 0.00 H HETATM 207 H57 UNL 1 6.027 -5.581 -1.381 1.00 0.00 H HETATM 208 H58 UNL 1 7.575 -5.007 -2.173 1.00 0.00 H HETATM 209 H59 UNL 1 6.177 -4.315 -4.190 1.00 0.00 H HETATM 210 H60 UNL 1 3.935 -6.439 -1.960 1.00 0.00 H HETATM 211 H61 UNL 1 5.476 -7.421 -2.224 1.00 0.00 H HETATM 212 H62 UNL 1 4.012 -7.830 -3.159 1.00 0.00 H HETATM 213 H63 UNL 1 4.717 -6.979 -5.614 1.00 0.00 H HETATM 214 H64 UNL 1 4.809 -5.198 -5.736 1.00 0.00 H HETATM 215 H65 UNL 1 2.598 -6.725 -4.284 1.00 0.00 H HETATM 216 H66 UNL 1 2.754 -4.942 -4.418 1.00 0.00 H HETATM 217 H67 UNL 1 2.296 -5.136 -6.979 1.00 0.00 H HETATM 218 H68 UNL 1 2.129 -8.355 -5.339 1.00 0.00 H HETATM 219 H69 UNL 1 0.435 -8.734 -5.830 1.00 0.00 H HETATM 220 H70 UNL 1 0.769 -7.508 -4.533 1.00 0.00 H HETATM 221 H71 UNL 1 0.606 -7.723 -8.400 1.00 0.00 H HETATM 222 H72 UNL 1 0.870 -5.934 -8.379 1.00 0.00 H HETATM 223 H73 UNL 1 -1.090 -5.496 -7.123 1.00 0.00 H HETATM 224 H74 UNL 1 -1.518 -6.513 -8.493 1.00 0.00 H HETATM 225 H75 UNL 1 -1.657 -8.547 -6.964 1.00 0.00 H HETATM 226 H76 UNL 1 -0.742 -5.370 -5.188 1.00 0.00 H HETATM 227 H77 UNL 1 -1.595 -5.820 -3.722 1.00 0.00 H HETATM 228 H78 UNL 1 -2.506 -5.186 -5.208 1.00 0.00 H HETATM 229 H79 UNL 1 -2.449 -9.276 -5.029 1.00 0.00 H HETATM 230 H80 UNL 1 -1.591 -8.521 -3.660 1.00 0.00 H HETATM 231 H81 UNL 1 -3.996 -8.930 -3.168 1.00 0.00 H HETATM 232 H82 UNL 1 -4.454 -7.854 -4.532 1.00 0.00 H HETATM 233 H83 UNL 1 -3.895 -5.889 -3.317 1.00 0.00 H HETATM 234 H84 UNL 1 -2.870 -8.221 0.084 1.00 0.00 H HETATM 235 H85 UNL 1 -1.889 -8.624 -1.329 1.00 0.00 H HETATM 236 H86 UNL 1 -3.641 -9.032 -1.268 1.00 0.00 H HETATM 237 H87 UNL 1 -3.610 -4.836 -1.367 1.00 0.00 H HETATM 238 H88 UNL 1 -3.814 -5.812 0.147 1.00 0.00 H HETATM 239 H89 UNL 1 -1.246 -5.036 -1.240 1.00 0.00 H HETATM 240 H90 UNL 1 -1.850 -4.372 0.292 1.00 0.00 H HETATM 241 H91 UNL 1 -1.636 -6.697 1.355 1.00 0.00 H HETATM 242 H92 UNL 1 -0.109 -6.674 -2.071 1.00 0.00 H HETATM 243 H93 UNL 1 0.735 -5.326 -1.141 1.00 0.00 H HETATM 244 H94 UNL 1 1.524 -6.933 -1.414 1.00 0.00 H HETATM 245 H95 UNL 1 1.740 -7.659 0.924 1.00 0.00 H HETATM 246 H96 UNL 1 0.861 -8.888 -0.008 1.00 0.00 H HETATM 247 H97 UNL 1 -0.771 -9.216 1.789 1.00 0.00 H HETATM 248 H98 UNL 1 0.928 -9.499 2.193 1.00 0.00 H HETATM 249 H99 UNL 1 0.998 -7.329 3.517 1.00 0.00 H HETATM 250 HA0 UNL 1 -3.100 -7.694 3.947 1.00 0.00 H HETATM 251 HA1 UNL 1 -2.467 -8.539 2.505 1.00 0.00 H HETATM 252 HA2 UNL 1 -2.367 -9.341 4.146 1.00 0.00 H HETATM 253 HA3 UNL 1 0.111 -6.609 5.359 1.00 0.00 H HETATM 254 HA4 UNL 1 -1.568 -6.029 5.038 1.00 0.00 H HETATM 255 HA5 UNL 1 -2.305 -8.356 6.085 1.00 0.00 H HETATM 256 HA6 UNL 1 -0.586 -8.609 6.352 1.00 0.00 H HETATM 257 HA7 UNL 1 -0.429 -7.066 8.218 1.00 0.00 H HETATM 258 HA8 UNL 1 -3.758 -5.888 6.598 1.00 0.00 H HETATM 259 HA9 UNL 1 -3.917 -7.670 7.026 1.00 0.00 H HETATM 260 HB0 UNL 1 -4.608 -6.437 8.080 1.00 0.00 H HETATM 261 HB1 UNL 1 -3.189 -6.553 10.186 1.00 0.00 H HETATM 262 HB2 UNL 1 -1.468 -6.219 10.013 1.00 0.00 H HETATM 263 HB3 UNL 1 -2.818 -4.339 10.725 1.00 0.00 H HETATM 264 HB4 UNL 1 -1.781 -3.988 9.319 1.00 0.00 H HETATM 265 HB5 UNL 1 -4.888 -4.314 9.089 1.00 0.00 H HETATM 266 HB6 UNL 1 -2.326 -1.557 7.237 1.00 0.00 H HETATM 267 HB7 UNL 1 -1.870 -2.038 8.888 1.00 0.00 H HETATM 268 HB8 UNL 1 -1.616 -3.194 7.453 1.00 0.00 H HETATM 269 HB9 UNL 1 -5.761 -2.765 7.624 1.00 0.00 H HETATM 270 HC0 UNL 1 -4.861 -1.243 7.664 1.00 0.00 H HETATM 271 HC1 UNL 1 -3.555 -1.934 5.695 1.00 0.00 H HETATM 272 HC2 UNL 1 -4.467 -3.487 5.634 1.00 0.00 H HETATM 273 HC3 UNL 1 -5.901 -0.711 5.372 1.00 0.00 H HETATM 274 HC4 UNL 1 -4.919 -3.992 3.730 1.00 0.00 H HETATM 275 HC5 UNL 1 -6.356 -4.462 4.795 1.00 0.00 H HETATM 276 HC6 UNL 1 -6.603 -4.152 3.071 1.00 0.00 H HETATM 277 HC7 UNL 1 -8.344 -2.323 3.659 1.00 0.00 H HETATM 278 HC8 UNL 1 -7.520 -0.709 3.883 1.00 0.00 H HETATM 279 HC9 UNL 1 -6.960 -2.749 1.636 1.00 0.00 H HETATM 280 HD0 UNL 1 -6.181 -1.172 1.800 1.00 0.00 H HETATM 281 HD1 UNL 1 -8.477 -0.029 1.505 1.00 0.00 H HETATM 282 HD2 UNL 1 -7.601 -3.184 -0.248 1.00 0.00 H HETATM 283 HD3 UNL 1 -9.306 -3.540 -0.690 1.00 0.00 H HETATM 284 HD4 UNL 1 -8.777 -3.775 1.004 1.00 0.00 H HETATM 285 HD5 UNL 1 -9.993 -1.151 -1.433 1.00 0.00 H HETATM 286 HD6 UNL 1 -11.028 -1.635 -0.077 1.00 0.00 H HETATM 287 HD7 UNL 1 -10.521 0.424 1.164 1.00 0.00 H HETATM 288 HD8 UNL 1 -9.325 0.950 -0.049 1.00 0.00 H HETATM 289 HD9 UNL 1 -12.399 0.615 -0.441 1.00 0.00 H HETATM 290 HE0 UNL 1 -10.036 3.562 -2.297 1.00 0.00 H HETATM 291 HE1 UNL 1 -9.418 2.929 -0.749 1.00 0.00 H HETATM 292 HE2 UNL 1 -9.258 1.929 -2.256 1.00 0.00 H HETATM 293 HE3 UNL 1 -13.412 2.401 -1.580 1.00 0.00 H HETATM 294 HE4 UNL 1 -12.550 2.267 -3.165 1.00 0.00 H HETATM 295 HE5 UNL 1 -12.407 3.749 -2.192 1.00 0.00 H HETATM 296 HE6 UNL 1 3.959 7.474 0.609 1.00 0.00 H HETATM 297 HE7 UNL 1 5.019 10.257 0.213 1.00 0.00 H HETATM 298 HE8 UNL 1 5.128 10.397 3.858 1.00 0.00 H HETATM 299 HE9 UNL 1 5.684 11.196 2.336 1.00 0.00 H HETATM 300 HF0 UNL 1 6.718 9.960 3.198 1.00 0.00 H HETATM 301 HF1 UNL 1 5.653 8.577 -1.589 1.00 0.00 H HETATM 302 HF2 UNL 1 6.265 7.014 0.152 1.00 0.00 H HETATM 303 HF3 UNL 1 3.771 3.844 -1.501 1.00 0.00 H HETATM 304 HF4 UNL 1 6.577 2.567 -1.252 1.00 0.00 H HETATM 305 HF5 UNL 1 5.076 1.982 -0.363 1.00 0.00 H HETATM 306 HF6 UNL 1 5.588 3.481 1.059 1.00 0.00 H HETATM 307 HF7 UNL 1 5.223 1.683 -2.900 1.00 0.00 H HETATM 308 HF8 UNL 1 4.245 0.496 -2.265 1.00 0.00 H HETATM 309 HF9 UNL 1 1.938 -1.731 -3.232 1.00 0.00 H HETATM 310 HG0 UNL 1 0.600 -1.726 -5.303 1.00 0.00 H HETATM 311 HG1 UNL 1 2.328 -1.716 -5.641 1.00 0.00 H HETATM 312 HG2 UNL 1 1.025 -1.342 -7.376 1.00 0.00 H HETATM 313 HG3 UNL 1 0.515 2.094 -8.544 1.00 0.00 H HETATM 314 HG4 UNL 1 -1.426 2.153 -10.112 1.00 0.00 H HETATM 315 HG5 UNL 1 -1.941 1.878 -8.348 1.00 0.00 H HETATM 316 HG6 UNL 1 -2.762 0.054 -8.975 1.00 0.00 H HETATM 317 HG7 UNL 1 -0.107 -0.068 -10.556 1.00 0.00 H HETATM 318 HG8 UNL 1 1.812 1.203 -11.526 1.00 0.00 H HETATM 319 HG9 UNL 1 2.740 -0.251 -10.278 1.00 0.00 H HETATM 320 HH0 UNL 1 1.508 -2.117 -10.301 1.00 0.00 H HETATM 321 HH1 UNL 1 2.341 1.283 -8.297 1.00 0.00 H HETATM 322 HH2 UNL 1 3.390 -1.321 -7.768 1.00 0.00 H HETATM 323 HH3 UNL 1 0.492 0.930 -3.630 1.00 0.00 H HETATM 324 HH4 UNL 1 -0.563 -1.464 -2.557 1.00 0.00 H HETATM 325 HH5 UNL 1 0.567 -0.705 -1.079 1.00 0.00 H HETATM 326 HH6 UNL 1 -0.732 -0.146 -0.214 1.00 0.00 H HETATM 327 HH7 UNL 1 -1.419 1.657 2.706 1.00 0.00 H HETATM 328 HH8 UNL 1 -1.764 -1.004 1.250 1.00 0.00 H HETATM 329 HH9 UNL 1 -2.034 -0.558 2.930 1.00 0.00 H HETATM 330 HI0 UNL 1 0.220 -1.412 1.955 1.00 0.00 H HETATM 331 HI1 UNL 1 -3.567 0.334 1.336 1.00 0.00 H HETATM 332 HI2 UNL 1 -3.052 2.767 2.640 1.00 0.00 H HETATM 333 HI3 UNL 1 -2.740 2.996 -0.009 1.00 0.00 H HETATM 334 HI4 UNL 1 -4.627 2.538 -1.225 1.00 0.00 H HETATM 335 HI5 UNL 1 -2.258 1.635 -1.961 1.00 0.00 H HETATM 336 HI6 UNL 1 -3.870 -0.060 -1.093 1.00 0.00 H HETATM 337 HI7 UNL 1 2.729 -0.294 -0.774 1.00 0.00 H HETATM 338 HI8 UNL 1 1.798 2.349 -0.910 1.00 0.00 H HETATM 339 HI9 UNL 1 4.429 2.493 -5.201 1.00 0.00 H HETATM 340 HJ0 UNL 1 6.645 2.914 -3.717 1.00 0.00 H CONECT 1 2 151 152 153 CONECT 2 3 3 4 CONECT 4 5 154 CONECT 5 6 149 155 CONECT 6 7 110 156 CONECT 7 8 CONECT 8 9 108 157 CONECT 9 10 12 158 CONECT 10 11 159 160 CONECT 11 161 CONECT 12 13 CONECT 13 14 103 162 CONECT 14 15 CONECT 15 16 16 17 18 CONECT 17 163 CONECT 18 19 CONECT 19 20 20 21 22 CONECT 21 164 CONECT 22 23 CONECT 23 24 165 166 CONECT 24 25 167 168 CONECT 25 26 27 169 CONECT 26 170 171 172 CONECT 27 28 173 174 CONECT 28 29 175 176 CONECT 29 30 30 177 CONECT 30 31 32 CONECT 31 178 179 180 CONECT 32 33 181 182 CONECT 33 34 183 184 CONECT 34 35 35 185 CONECT 35 36 37 CONECT 36 186 187 188 CONECT 37 38 189 190 CONECT 38 39 191 192 CONECT 39 40 40 193 CONECT 40 41 42 CONECT 41 194 195 196 CONECT 42 43 197 198 CONECT 43 44 199 200 CONECT 44 45 45 201 CONECT 45 46 47 CONECT 46 202 203 204 CONECT 47 48 205 206 CONECT 48 49 207 208 CONECT 49 50 50 209 CONECT 50 51 52 CONECT 51 210 211 212 CONECT 52 53 213 214 CONECT 53 54 215 216 CONECT 54 55 55 217 CONECT 55 56 57 CONECT 56 218 219 220 CONECT 57 58 221 222 CONECT 58 59 223 224 CONECT 59 60 60 225 CONECT 60 61 62 CONECT 61 226 227 228 CONECT 62 63 229 230 CONECT 63 64 231 232 CONECT 64 65 65 233 CONECT 65 66 67 CONECT 66 234 235 236 CONECT 67 68 237 238 CONECT 68 69 239 240 CONECT 69 70 70 241 CONECT 70 71 72 CONECT 71 242 243 244 CONECT 72 73 245 246 CONECT 73 74 247 248 CONECT 74 75 75 249 CONECT 75 76 77 CONECT 76 250 251 252 CONECT 77 78 253 254 CONECT 78 79 255 256 CONECT 79 80 80 257 CONECT 80 81 82 CONECT 81 258 259 260 CONECT 82 83 261 262 CONECT 83 84 263 264 CONECT 84 85 85 265 CONECT 85 86 87 CONECT 86 266 267 268 CONECT 87 88 269 270 CONECT 88 89 271 272 CONECT 89 90 90 273 CONECT 90 91 92 CONECT 91 274 275 276 CONECT 92 93 277 278 CONECT 93 94 279 280 CONECT 94 95 95 281 CONECT 95 96 97 CONECT 96 282 283 284 CONECT 97 98 285 286 CONECT 98 99 287 288 CONECT 99 100 100 289 CONECT 100 101 102 CONECT 101 290 291 292 CONECT 102 293 294 295 CONECT 103 104 108 296 CONECT 104 105 297 CONECT 105 106 107 107 CONECT 106 298 299 300 CONECT 108 109 301 CONECT 109 302 CONECT 110 111 CONECT 111 112 114 303 CONECT 112 113 304 305 CONECT 113 306 CONECT 114 115 149 307 CONECT 115 116 CONECT 116 117 147 308 CONECT 117 118 CONECT 118 119 132 309 CONECT 119 120 310 311 CONECT 120 121 CONECT 121 122 130 312 CONECT 122 123 CONECT 123 124 126 313 CONECT 124 125 314 315 CONECT 125 316 CONECT 126 127 128 317 CONECT 127 318 CONECT 128 129 130 319 CONECT 129 320 CONECT 130 131 321 CONECT 131 322 CONECT 132 133 134 323 CONECT 133 324 CONECT 134 135 147 325 CONECT 135 136 CONECT 136 137 145 326 CONECT 137 138 CONECT 138 139 141 327 CONECT 139 140 328 329 CONECT 140 330 CONECT 141 142 143 331 CONECT 142 332 CONECT 143 144 145 333 CONECT 144 334 CONECT 145 146 335 CONECT 146 336 CONECT 147 148 337 CONECT 148 338 CONECT 149 150 339 CONECT 150 340 END SMILES for #<Metabolite:0x00007fdb360c3a78>OC[C@H]1O[C@H](OC[C@H]2O[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(C)=O)[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)CCC=C(C)C)[C@@H](O)[C@@H](O[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:0x00007fdb360c3a78>InChI=1S/C114H190N2O32P2/c1-72(2)35-20-36-73(3)37-21-38-74(4)39-22-40-75(5)41-23-42-76(6)43-24-44-77(7)45-25-46-78(8)47-26-48-79(9)49-27-50-80(10)51-28-52-81(11)53-29-54-82(12)55-30-56-83(13)57-31-58-84(14)59-32-60-85(15)61-33-62-86(16)63-34-64-87(17)65-66-138-149(133,134)148-150(135,136)147-111-96(116-89(19)122)101(127)107(93(70-120)142-111)144-110-95(115-88(18)121)100(126)108(92(69-119)141-110)145-114-106(132)109(146-113-105(131)103(129)98(124)91(68-118)140-113)99(125)94(143-114)71-137-112-104(130)102(128)97(123)90(67-117)139-112/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,87,90-114,117-120,123-132H,20-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64-71H2,1-19H3,(H,115,121)(H,116,122)(H,133,134)(H,135,136)/b73-37+,74-39+,75-41+,76-43+,77-45+,78-47+,79-49+,80-51+,81-53+,82-55+,83-57+,84-59+,85-61+,86-63+/t87?,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102+,103+,104+,105+,106+,107-,108-,109+,110+,111+,112+,113-,114+/m1/s1 3D Structure for #<Metabolite:0x00007fdb360c3a78> | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Formula | C114H190N2O32P2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2162.6701 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2161.277695018 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | {[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-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)-3,5-dihydroxy-4-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-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](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(C)=O)[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)CCC=C(C)C)[C@@H](O)[C@@H](O[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/C114H190N2O32P2/c1-72(2)35-20-36-73(3)37-21-38-74(4)39-22-40-75(5)41-23-42-76(6)43-24-44-77(7)45-25-46-78(8)47-26-48-79(9)49-27-50-80(10)51-28-52-81(11)53-29-54-82(12)55-30-56-83(13)57-31-58-84(14)59-32-60-85(15)61-33-62-86(16)63-34-64-87(17)65-66-138-149(133,134)148-150(135,136)147-111-96(116-89(19)122)101(127)107(93(70-120)142-111)144-110-95(115-88(18)121)100(126)108(92(69-119)141-110)145-114-106(132)109(146-113-105(131)103(129)98(124)91(68-118)140-113)99(125)94(143-114)71-137-112-104(130)102(128)97(123)90(67-117)139-112/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,87,90-114,117-120,123-132H,20-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64-71H2,1-19H3,(H,115,121)(H,116,122)(H,133,134)(H,135,136)/b73-37+,74-39+,75-41+,76-43+,77-45+,78-47+,79-49+,80-51+,81-53+,82-55+,83-57+,84-59+,85-61+,86-63+/t87?,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102+,103+,104+,105+,106+,107-,108-,109+,110+,111+,112+,113-,114+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | BKUXVZCTYBVOAV-JLQUOVFMSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Reactions
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| Health Effects and Bioactivity | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Microbial Sources | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Exposure Sources | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Host Biospecimen and Location | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0012119 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB028783 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 35032403 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 53481371 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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