Showing metabocard for (Mannosyl)5-(N-acetylglucosaminyl)2-diphosphodolichol (MMDBc0047827)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected and Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-11-19 15:44:40 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2024-04-30 20:31:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite ID | MMDBc0047827 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | (Mannosyl)5-(N-acetylglucosaminyl)2-diphosphodolichol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (Mannosyl)5-(N-acetylglucosaminyl)2-diphosphodolichol (Man5GlcNAc2-Dol) is an isoprene-based lipid where an oligosaccharide moiety Man5GlcNAc2 is linked to dolichol lipid via a pyrophosphate linkage. Man5GlcNAc2-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)5-(N-acetylglucosaminyl)2-diphosphodolichol is formed from (Mannosyl)4-(N-acetylglucosaminyl)2-diphosphodolichol via reaction with Dolichyl β-D-mannosyl phosphate. In the next step, one more mannose residue is added to Man5GlcNAc2-Dol via reaction with Dolichyl β-D-mannosyl phosphate. (Adapted from Human Cyc). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for #<Metabolite:0x00007fdb50604c48>Mrv0541 02241203422D 172178 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 13.2425 -10.4666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2425 -11.2916 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.5279 -10.0541 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.5279 -11.7041 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.8135 -10.4666 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.8135 -11.2916 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.5279 -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 11.0990 -11.7041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5279 -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 15.3874 -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 16.1041 -13.7626 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.6752 -13.7652 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.3904 -14.1764 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 13.9614 -14.1790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3919 -15.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8193 -14.1739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8164 -12.5238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9629 -15.0051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6784 -15.4157 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.2495 -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 13.2516 -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 -15.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5319 -14.1838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5382 -16.6587 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 14.6765 -17.8860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3927 -17.4765 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.6731 -18.7110 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.1054 -17.8920 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.3858 -19.1265 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.1020 -18.7170 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.9569 -19.1206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2441 -18.7052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3824 -19.9515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8148 -19.1324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8216 -17.4824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5422 -18.7164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5381 -17.8914 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.2587 -19.1254 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.2506 -17.4754 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.9711 -18.7094 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.9670 -17.8844 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.2628 -19.9504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5504 -20.3664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6876 -19.1183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6795 -17.4684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2465 -16.6504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.5469 -8.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2478 -7.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2215 -6.7594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2857 -12.3558 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.9226 -13.0966 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.8256 -11.6710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0995 -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 17.6395 -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 -12.1607 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.2678 -12.9012 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.1720 -11.4755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4447 -12.9565 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.3489 -11.5308 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.9852 -12.2713 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.5425 -11.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9055 -10.3013 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 19.3827 -13.7814 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 22.7272 -13.5864 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.4064 -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 21.2530 -10.1051 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 19.4797 -15.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1966 -14.5782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3636 -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 21.5405 -14.3823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7959 -11.4087 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 24.5232 -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 23.0686 -11.0192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0422 -10.1946 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 23.8668 -10.1683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0159 -9.3701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7168 -8.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6905 -8.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3914 -7.6752 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 -8.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8197 -7.6296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 64.3147 -5.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 63.6298 -5.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 62.8890 -5.1664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 62.2041 -5.6263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 64.2589 -4.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.4634 -5.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 67.1660 -4.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 66.4810 -5.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 65.7404 -4.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 65.0555 -5.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 67.1101 -4.0531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 67.9067 -5.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.7785 -5.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.0378 -5.3597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.3528 -5.8197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.4076 -4.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.6121 -5.4565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.0582 -6.0367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.3733 -6.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.6326 -6.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.9476 -6.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.0024 -5.2136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.2069 -6.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.9094 -5.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.2246 -6.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.4838 -5.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.7989 -6.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.8537 -5.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.7608 -5.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.0759 -6.1098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.3352 -5.7466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.6503 -6.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.7049 -4.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.9273 -5.9164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.1864 -5.5532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.5015 -6.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.5563 -4.6334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.5220 -6.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.7813 -6.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.0964 -6.7867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.1511 -5.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.3556 -6.4235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.6707 -6.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.9300 -6.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.2450 -6.9801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.2998 -5.6004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.5043 -6.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9504 -7.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2655 -7.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5247 -7.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8398 -7.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8946 -6.3741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0991 -7.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8017 -7.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1168 -7.4637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3760 -7.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6912 -7.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7459 -6.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.6530 -6.8104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.9681 -7.2702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.2273 -6.9071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.5425 -7.3670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5972 -5.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.8194 -7.0768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.0786 -6.7136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.3937 -7.1735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.4485 -5.7939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4142 -7.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6735 -7.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9886 -7.9472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0433 -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 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RDKit 3D
(Mannosyl)5-(N-acetylglucosaminyl)2-diphosphodolichol
382388 0 0 0 0 0 0 0 0999 V2000
-0.6648 1.2571 -13.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3165 0.7564 -11.8270 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4026 0.0839 -11.9040 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8222 0.9665 -10.5400 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3479 0.5324 -9.2820 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4507 -0.5371 -8.7206 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1689 -1.5690 -8.1552 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1188 -2.7738 -8.8066 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4126 -3.4555 -8.8271 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1584 -3.3019 -10.1384 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5388 -3.9424 -11.1859 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3412 -4.8243 -8.5474 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8701 -5.0116 -7.2239 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9648 -6.3649 -6.8839 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2392 -6.8281 -5.9507 P 0 0 0 0 0 5 0 0 0 0 0 0
-4.4976 -6.1832 -6.4982 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4749 -8.5188 -6.2399 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0730 -6.6836 -4.2966 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1930 -7.6932 -3.4698 P 0 0 0 0 0 5 0 0 0 0 0 0
-3.8548 -9.1076 -3.9708 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7537 -7.3559 -3.9504 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9376 -7.6997 -1.8290 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3926 -6.6122 -1.1353 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0394 -6.6736 0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5060 -5.3794 0.9856 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9752 -5.2511 0.8866 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7972 -4.9296 2.1684 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7725 -5.7487 3.4336 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8332 -5.0604 4.3890 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1222 -4.5133 5.5652 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5322 -4.5847 6.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0466 -3.8487 6.3054 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7027 -4.3279 7.6753 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4833 -3.5661 8.1564 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4341 -2.7239 9.1494 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6595 -2.4299 9.9412 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8228 -1.9926 9.5296 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9834 -2.3859 8.6329 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2214 -1.6714 8.9571 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3206 -2.2177 9.4616 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2824 -3.6696 9.7182 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4898 -1.3909 9.7215 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7909 -1.7354 9.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9685 -1.8326 7.6934 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8036 -1.0391 6.9944 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5470 -0.0255 7.8073 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0768 -1.1571 5.5503 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2977 -2.3497 5.0241 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4792 -2.5776 3.5682 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0962 -3.6638 3.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5895 -4.6213 4.1102 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3011 -3.9642 1.6649 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7603 -5.2777 1.2613 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3371 -5.5731 1.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8228 -6.5802 2.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for #<Metabolite:0x00007fdb50604c48>
Mrv0541 02241203422D
172178 0 0 1 0 999 V2000
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28.6735 -7.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.9886 -7.9472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.0433 -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 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 1 0 0 0 0
37 35 1 0 0 0 0
38 36 1 0 0 0 0
39 37 1 0 0 0 0
40 38 1 0 0 0 0
40 39 1 0 0 0 0
37 41 1 1 0 0 0
42 41 1 0 0 0 0
39 43 1 6 0 0 0
40 44 1 1 0 0 0
38 45 1 1 0 0 0
36 34 1 6 0 0 0
47 46 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
51 49 1 0 0 0 0
51 50 1 0 0 0 0
48 52 1 1 0 0 0
53 52 1 0 0 0 0
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51 55 1 1 0 0 0
49 56 1 1 0 0 0
47 45 1 6 0 0 0
58 57 2 0 0 0 0
59 58 1 0 0 0 0
61 60 1 0 0 0 0
62 60 1 0 0 0 0
63 61 1 0 0 0 0
64 62 1 0 0 0 0
65 63 1 0 0 0 0
65 64 1 0 0 0 0
60 66 1 1 0 0 0
68 67 1 0 0 0 0
69 67 1 0 0 0 0
70 68 1 0 0 0 0
71 69 1 0 0 0 0
72 70 1 0 0 0 0
72 71 1 0 0 0 0
72 66 1 6 0 0 0
64 73 1 1 0 0 0
74 73 1 0 0 0 0
65 23 1 6 0 0 0
63 75 1 1 0 0 0
61 76 1 6 0 0 0
70 77 1 1 0 0 0
68 78 1 6 0 0 0
67 79 1 1 0 0 0
71 80 1 1 0 0 0
81 80 1 0 0 0 0
82 76 1 0 0 0 0
83 82 1 0 0 0 0
84 82 2 0 0 0 0
85 78 1 0 0 0 0
86 85 1 0 0 0 0
87 85 2 0 0 0 0
89 88 2 0 0 0 0
90 88 1 0 0 0 0
91 88 1 0 0 0 0
79 88 1 0 0 0 0
93 92 2 0 0 0 0
94 92 1 0 0 0 0
95 92 1 0 0 0 0
91 92 1 0 0 0 0
96 95 1 0 0 0 0
97 96 1 0 0 0 0
98 97 1 0 0 0 0
99 98 1 0 0 0 0
100 98 1 0 0 0 0
101100 1 0 0 0 0
57101 1 0 0 0 0
103102 2 0 0 0 0
104103 1 0 0 0 0
105104 1 0 0 0 0
106102 1 0 0 0 0
107105 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
102111 1 0 0 0 0
108113 1 0 0 0 0
114107 2 0 0 0 0
115114 1 0 0 0 0
116115 1 0 0 0 0
117107 1 0 0 0 0
118116 1 0 0 0 0
120119 2 0 0 0 0
121120 1 0 0 0 0
122121 1 0 0 0 0
123119 1 0 0 0 0
124122 1 0 0 0 0
126125 2 0 0 0 0
127126 1 0 0 0 0
128127 1 0 0 0 0
129125 1 0 0 0 0
119128 1 0 0 0 0
131130 2 0 0 0 0
132131 1 0 0 0 0
133132 1 0 0 0 0
134130 1 0 0 0 0
125133 1 0 0 0 0
135118 2 0 0 0 0
136135 1 0 0 0 0
137136 1 0 0 0 0
138118 1 0 0 0 0
130137 1 0 0 0 0
139124 2 0 0 0 0
140139 1 0 0 0 0
141140 1 0 0 0 0
142124 1 0 0 0 0
143141 1 0 0 0 0
144143 2 0 0 0 0
145144 1 0 0 0 0
146145 1 0 0 0 0
147143 1 0 0 0 0
148146 1 0 0 0 0
150149 2 0 0 0 0
151150 1 0 0 0 0
152151 1 0 0 0 0
153149 1 0 0 0 0
154152 1 0 0 0 0
156155 2 0 0 0 0
157156 1 0 0 0 0
158157 1 0 0 0 0
159155 1 0 0 0 0
149158 1 0 0 0 0
161160 2 0 0 0 0
162161 1 0 0 0 0
163162 1 0 0 0 0
164160 1 0 0 0 0
155163 1 0 0 0 0
165148 2 0 0 0 0
166165 1 0 0 0 0
167166 1 0 0 0 0
168148 1 0 0 0 0
160167 1 0 0 0 0
169154 2 0 0 0 0
170169 1 0 0 0 0
171170 1 0 0 0 0
172154 1 0 0 0 0
58171 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0047827
> <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]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/C126H210N2O42P2/c1-74(2)35-20-36-75(3)37-21-38-76(4)39-22-40-77(5)41-23-42-78(6)43-24-44-79(7)45-25-46-80(8)47-26-48-81(9)49-27-50-82(10)51-28-52-83(11)53-29-54-84(12)55-30-56-85(13)57-31-58-86(14)59-32-60-87(15)61-33-62-88(16)63-34-64-89(17)65-66-156-171(151,152)170-172(153,154)169-121-100(128-91(19)136)107(143)115(97(72-134)162-121)164-120-99(127-90(18)135)106(142)116(96(71-133)161-120)165-124-114(150)117(105(141)98(163-124)73-155-122-112(148)108(144)101(137)92(67-129)157-122)166-125-119(111(147)104(140)94(69-131)159-125)168-126-118(110(146)103(139)95(70-132)160-126)167-123-113(149)109(145)102(138)93(68-130)158-123/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,89,92-126,129-134,137-150H,20-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64-73H2,1-19H3,(H,127,135)(H,128,136)(H,151,152)(H,153,154)/b75-37+,76-39+,77-41+,78-43+,79-45+,80-47+,81-49+,82-51+,83-53+,84-55+,85-57+,86-59+,87-61+,88-63+/t89?,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108+,109+,110+,111+,112+,113+,114+,115-,116-,117+,118+,119+,120+,121+,122+,123-,124+,125-,126-/m1/s1
> <INCHI_KEY>
WMSWZXXUBKPOOZ-CPZBINJNSA-N
> <FORMULA>
C126H210N2O42P2
> <MOLECULAR_WEIGHT>
2486.9513
> <EXACT_MASS>
2485.383341878
> <JCHEM_ACCEPTOR_COUNT>
39
> <JCHEM_AVERAGE_POLARIZABILITY>
278.65621429327905
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
24
> <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)-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-dihydroxy-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>
5.43
> <JCHEM_LOGP>
12.205604969000005
> <ALOGPS_LOGS>
-5.41
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.1717817365825316
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7444953207682339
> <JCHEM_PKA_STRONGEST_BASIC>
-3.68551332115012
> <JCHEM_POLAR_SURFACE_AREA>
685.0800000000004
> <JCHEM_REFRACTIVITY>
654.2951000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
74
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.69e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3S,4S,5R,6R)-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-dihydroxy-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:0x00007fdb50604c48>HMDB0012121
RDKit 3D
(Mannosyl)5-(N-acetylglucosaminyl)2-diphosphodolichol
382388 0 0 0 0 0 0 0 0999 V2000
-0.6648 1.2571 -13.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3165 0.7564 -11.8270 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4026 0.0839 -11.9040 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8222 0.9665 -10.5400 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3479 0.5324 -9.2820 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4507 -0.5371 -8.7206 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1689 -1.5690 -8.1552 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1188 -2.7738 -8.8066 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4126 -3.4555 -8.8271 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1584 -3.3019 -10.1384 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5388 -3.9424 -11.1859 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3412 -4.8243 -8.5474 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8701 -5.0116 -7.2239 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9648 -6.3649 -6.8839 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2392 -6.8281 -5.9507 P 0 0 0 0 0 5 0 0 0 0 0 0
-4.4976 -6.1832 -6.4982 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4749 -8.5188 -6.2399 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0730 -6.6836 -4.2966 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1930 -7.6932 -3.4698 P 0 0 0 0 0 5 0 0 0 0 0 0
-3.8548 -9.1076 -3.9708 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7537 -7.3559 -3.9504 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9376 -7.6997 -1.8290 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3926 -6.6122 -1.1353 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0394 -6.6736 0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5060 -5.3794 0.9856 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9752 -5.2511 0.8866 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7972 -4.9296 2.1684 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7725 -5.7487 3.4336 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8332 -5.0604 4.3890 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1222 -4.5133 5.5652 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5322 -4.5847 6.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0466 -3.8487 6.3054 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7027 -4.3279 7.6753 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4833 -3.5661 8.1564 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4341 -2.7239 9.1494 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6595 -2.4299 9.9412 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8228 -1.9926 9.5296 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9834 -2.3859 8.6329 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2214 -1.6714 8.9571 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3206 -2.2177 9.4616 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2824 -3.6696 9.7182 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4898 -1.3909 9.7215 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7909 -1.7354 9.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9685 -1.8326 7.6934 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8036 -1.0391 6.9944 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5470 -0.0255 7.8073 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0768 -1.1571 5.5503 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2977 -2.3497 5.0241 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4792 -2.5776 3.5682 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0962 -3.6638 3.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5895 -4.6213 4.1102 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3011 -3.9642 1.6649 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7603 -5.2777 1.2613 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3371 -5.5731 1.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8228 -6.5802 2.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7879 -7.5014 2.7518 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4104 -6.9978 2.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7805 -6.9367 3.4503 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6398 -5.5357 3.9178 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4877 -5.0702 4.3965 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3303 -5.9826 4.4692 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2932 -3.6459 4.8360 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5683 -2.8857 4.6296 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5132 -1.4964 5.0628 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7591 -0.4220 4.2933 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1088 -0.6656 2.8736 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7762 0.9375 4.8041 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8342 1.9447 4.2046 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1413 3.2111 4.9795 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1890 3.8015 5.6223 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8252 3.1823 5.5376 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3519 4.9510 6.4890 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6850 5.5146 6.7675 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5175 6.0595 5.7068 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7843 5.7372 5.5204 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3465 4.7282 6.5088 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7345 6.2543 4.5530 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3817 7.2997 3.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3540 7.0489 2.5769 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6619 7.0997 1.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0732 7.4100 0.9189 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6020 6.9142 0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5723 8.1506 -0.6758 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5444 8.1349 -1.7233 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6904 9.1424 -1.8294 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8417 10.2616 -0.8416 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6062 9.2669 -2.8109 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3028 9.3989 -2.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8784 9.5510 -2.9228 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5880 10.6499 -2.8987 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1399 11.7427 -1.9470 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7920 10.9531 -3.6765 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3533 9.9127 -4.5597 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8869 8.7037 -3.8894 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1816 8.3469 -4.0605 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0014 9.2210 -4.9353 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7595 7.1172 -3.3904 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8879 7.4757 -2.5062 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5737 6.4429 -1.7497 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4024 5.1703 -1.6252 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3355 4.3793 -0.7219 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3547 4.3722 -2.2781 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4362 -4.6362 -7.2009 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0138 -4.1201 -5.9154 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3641 -4.4205 -5.5515 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9105 -3.9204 -4.2688 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1239 -5.0986 -6.2809 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0033 -3.6668 -8.2627 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5417 -4.3428 -9.3780 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3567 -0.0702 -7.7115 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2653 0.5183 -6.6602 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1685 -0.3868 -5.4578 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1744 -0.6345 -5.1735 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6313 1.0187 -6.9493 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1259 1.9577 -6.2059 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2574 2.5383 -6.0060 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0428 3.8484 -5.6357 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8932 3.9156 -4.2495 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8806 4.9891 -3.8455 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9127 4.9818 -2.4610 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1004 5.8298 -1.7905 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8858 6.8058 -1.1253 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8975 6.0543 -0.4981 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0243 6.9308 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0036 6.1565 0.5743 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2429 5.4252 0.7118 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1856 4.5954 1.3615 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0306 4.6147 0.3981 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1778 4.7327 1.5184 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2325 5.0996 -0.7899 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8786 5.8481 -0.4500 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3209 2.5990 -3.6689 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1281 2.8912 -2.2877 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4515 1.6116 -3.7155 C 0 0 2 0 0 0 0 0 0 0 0 0
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6178 1 6
8179 1 6
9180 1 1
10181 1 0
10182 1 0
11183 1 0
13184 1 1
17185 1 0
21186 1 0
23187 1 0
23188 1 0
24189 1 0
24190 1 0
25191 1 0
26192 1 0
26193 1 0
26194 1 0
27195 1 0
27196 1 0
28197 1 0
28198 1 0
29199 1 0
31200 1 0
31201 1 0
31202 1 0
32203 1 0
32204 1 0
33205 1 0
33206 1 0
34207 1 0
36208 1 0
36209 1 0
36210 1 0
37211 1 0
37212 1 0
38213 1 0
38214 1 0
39215 1 0
41216 1 0
41217 1 0
41218 1 0
42219 1 0
42220 1 0
43221 1 0
43222 1 0
44223 1 0
46224 1 0
46225 1 0
46226 1 0
47227 1 0
47228 1 0
48229 1 0
48230 1 0
49231 1 0
51232 1 0
51233 1 0
51234 1 0
52235 1 0
52236 1 0
53237 1 0
53238 1 0
54239 1 0
56240 1 0
56241 1 0
56242 1 0
57243 1 0
57244 1 0
58245 1 0
58246 1 0
59247 1 0
61248 1 0
61249 1 0
61250 1 0
62251 1 0
62252 1 0
63253 1 0
63254 1 0
64255 1 0
66256 1 0
66257 1 0
66258 1 0
67259 1 0
67260 1 0
68261 1 0
68262 1 0
69263 1 0
71264 1 0
71265 1 0
71266 1 0
72267 1 0
72268 1 0
73269 1 0
73270 1 0
74271 1 0
76272 1 0
76273 1 0
76274 1 0
77275 1 0
77276 1 0
78277 1 0
78278 1 0
79279 1 0
81280 1 0
81281 1 0
81282 1 0
82283 1 0
82284 1 0
83285 1 0
83286 1 0
84287 1 0
86288 1 0
86289 1 0
86290 1 0
87291 1 0
87292 1 0
88293 1 0
88294 1 0
89295 1 0
91296 1 0
91297 1 0
91298 1 0
92299 1 0
92300 1 0
93301 1 0
93302 1 0
94303 1 0
96304 1 0
96305 1 0
96306 1 0
97307 1 0
97308 1 0
98309 1 0
98310 1 0
99311 1 0
101312 1 0
101313 1 0
101314 1 0
102315 1 0
102316 1 0
102317 1 0
103318 1 6
104319 1 0
106320 1 0
106321 1 0
106322 1 0
108323 1 1
109324 1 0
111325 1 1
112326 1 0
112327 1 0
113328 1 0
114329 1 6
116330 1 6
118331 1 1
119332 1 0
119333 1 0
121334 1 6
123335 1 6
124336 1 0
124337 1 0
125338 1 0
126339 1 1
127340 1 0
128341 1 6
129342 1 0
130343 1 6
131344 1 0
132345 1 6
133346 1 0
134347 1 1
136348 1 1
138349 1 6
139350 1 0
139351 1 0
140352 1 0
141353 1 1
142354 1 0
143355 1 6
144356 1 0
145357 1 6
147358 1 6
149359 1 6
150360 1 0
150361 1 0
151362 1 0
152363 1 1
153364 1 0
154365 1 1
155366 1 0
156367 1 1
158368 1 1
160369 1 6
161370 1 0
161371 1 0
162372 1 0
163373 1 6
164374 1 0
165375 1 1
166376 1 0
167377 1 1
168378 1 0
169379 1 1
170380 1 0
171381 1 1
172382 1 0
M END
PDB for #<Metabolite:0x00007fdb50604c48>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 24.719 -19.538 0.000 0.00 0.00 O+0 HETATM 3 C UNK 0 24.719 -21.078 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 23.385 -18.768 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 23.385 -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 23.385 -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 23.385 -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 -26.467 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 24.732 -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 24.736 -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 -28.016 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 23.393 -26.476 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 O UNK 0 27.396 -33.387 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 28.733 -32.623 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 27.390 -34.927 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 30.063 -33.398 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 28.720 -35.703 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 30.057 -34.938 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 26.053 -35.692 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 24.722 -34.916 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 28.714 -37.243 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 31.388 -35.714 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 31.400 -32.634 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 32.745 -34.937 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 32.738 -33.397 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 34.083 -35.701 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 34.068 -32.621 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 35.413 -34.924 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 35.405 -33.384 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 34.091 -37.241 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 32.761 -38.017 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 36.750 -35.687 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 36.735 -32.608 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 34.060 -31.081 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 49.554 -14.969 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 50.863 -14.157 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 50.813 -12.618 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 36.000 -23.064 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 35.322 -24.447 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 35.141 -21.786 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 33.786 -24.552 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 33.605 -21.890 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 32.927 -23.273 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 37.536 -22.960 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 42.245 -22.700 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 41.567 -24.082 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 41.388 -21.421 0.000 0.00 0.00 O+0 HETATM 70 C UNK 0 40.030 -24.185 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 39.851 -21.524 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 39.172 -22.906 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 32.746 -20.612 0.000 0.00 0.00 C+0 HETATM 74 O UNK 0 33.424 -19.229 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 33.108 -25.935 0.000 0.00 0.00 O+0 HETATM 76 N UNK 0 36.181 -25.725 0.000 0.00 0.00 N+0 HETATM 77 O UNK 0 39.351 -25.568 0.000 0.00 0.00 O+0 HETATM 78 N UNK 0 42.424 -25.361 0.000 0.00 0.00 N+0 HETATM 79 O UNK 0 43.692 -22.654 0.000 0.00 0.00 O+0 HETATM 80 C UNK 0 38.994 -20.245 0.000 0.00 0.00 C+0 HETATM 81 O UNK 0 39.672 -18.863 0.000 0.00 0.00 O+0 HETATM 82 C UNK 0 35.503 -27.108 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 36.362 -28.387 0.000 0.00 0.00 C+0 HETATM 84 O UNK 0 33.967 -27.213 0.000 0.00 0.00 O+0 HETATM 85 C UNK 0 41.745 -26.744 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 42.603 -28.023 0.000 0.00 0.00 C+0 HETATM 87 O UNK 0 40.209 -26.847 0.000 0.00 0.00 O+0 HETATM 88 P UNK 0 44.419 -21.296 0.000 0.00 0.00 P+0 HETATM 89 O UNK 0 45.777 -22.023 0.000 0.00 0.00 O+0 HETATM 90 O UNK 0 45.146 -19.939 0.000 0.00 0.00 O+0 HETATM 91 O UNK 0 43.061 -20.569 0.000 0.00 0.00 O+0 HETATM 92 P UNK 0 43.012 -19.030 0.000 0.00 0.00 P+0 HETATM 93 O UNK 0 41.473 -19.079 0.000 0.00 0.00 O+0 HETATM 94 O UNK 0 44.551 -18.981 0.000 0.00 0.00 O+0 HETATM 95 O UNK 0 42.963 -17.491 0.000 0.00 0.00 O+0 HETATM 96 C UNK 0 44.271 -16.679 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 44.222 -15.139 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 45.531 -14.327 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 45.482 -12.788 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 46.888 -15.054 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 48.197 -14.242 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 120.054 -9.463 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 118.776 -10.322 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 117.393 -9.644 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 116.114 -10.502 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 119.950 -7.927 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 114.732 -9.824 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 125.377 -9.102 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 124.098 -9.961 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 122.715 -9.283 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 121.437 -10.141 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 125.272 -7.566 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 126.759 -9.780 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 113.453 -10.683 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 112.071 -10.005 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 110.792 -10.863 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 114.628 -8.288 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 109.409 -10.185 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 93.442 -11.269 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 92.163 -12.127 0.000 0.00 0.00 C+0 HETATM 121 C UNK 0 90.781 -11.449 0.000 0.00 0.00 C+0 HETATM 122 C UNK 0 89.502 -12.307 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 93.338 -9.732 0.000 0.00 0.00 C+0 HETATM 124 C UNK 0 88.120 -11.630 0.000 0.00 0.00 C+0 HETATM 125 C UNK 0 98.764 -10.907 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 97.486 -11.766 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 96.103 -11.088 0.000 0.00 0.00 C+0 HETATM 128 C UNK 0 94.825 -11.946 0.000 0.00 0.00 C+0 HETATM 129 C UNK 0 98.660 -9.371 0.000 0.00 0.00 C+0 HETATM 130 C UNK 0 104.087 -10.546 0.000 0.00 0.00 C+0 HETATM 131 C UNK 0 102.808 -11.405 0.000 0.00 0.00 C+0 HETATM 132 C UNK 0 101.426 -10.727 0.000 0.00 0.00 C+0 HETATM 133 C UNK 0 100.147 -11.585 0.000 0.00 0.00 C+0 HETATM 134 C UNK 0 103.982 -9.010 0.000 0.00 0.00 C+0 HETATM 135 C UNK 0 108.131 -11.044 0.000 0.00 0.00 C+0 HETATM 136 C UNK 0 106.748 -10.366 0.000 0.00 0.00 C+0 HETATM 137 C UNK 0 105.469 -11.224 0.000 0.00 0.00 C+0 HETATM 138 C UNK 0 109.305 -8.649 0.000 0.00 0.00 C+0 HETATM 139 C UNK 0 86.841 -12.488 0.000 0.00 0.00 C+0 HETATM 140 C UNK 0 85.458 -11.810 0.000 0.00 0.00 C+0 HETATM 141 C UNK 0 84.180 -12.669 0.000 0.00 0.00 C+0 HETATM 142 C UNK 0 88.015 -10.093 0.000 0.00 0.00 C+0 HETATM 143 C UNK 0 82.797 -11.991 0.000 0.00 0.00 C+0 HETATM 144 C UNK 0 81.519 -12.849 0.000 0.00 0.00 C+0 HETATM 145 C UNK 0 80.136 -12.171 0.000 0.00 0.00 C+0 HETATM 146 C UNK 0 78.857 -13.030 0.000 0.00 0.00 C+0 HETATM 147 C UNK 0 82.693 -10.454 0.000 0.00 0.00 C+0 HETATM 148 C UNK 0 77.475 -12.352 0.000 0.00 0.00 C+0 HETATM 149 C UNK 0 61.507 -13.435 0.000 0.00 0.00 C+0 HETATM 150 C UNK 0 60.229 -14.293 0.000 0.00 0.00 C+0 HETATM 151 C UNK 0 58.846 -13.615 0.000 0.00 0.00 C+0 HETATM 152 C UNK 0 57.568 -14.474 0.000 0.00 0.00 C+0 HETATM 153 C UNK 0 61.403 -11.898 0.000 0.00 0.00 C+0 HETATM 154 C UNK 0 56.185 -13.796 0.000 0.00 0.00 C+0 HETATM 155 C UNK 0 66.830 -13.074 0.000 0.00 0.00 C+0 HETATM 156 C UNK 0 65.551 -13.932 0.000 0.00 0.00 C+0 HETATM 157 C UNK 0 64.169 -13.254 0.000 0.00 0.00 C+0 HETATM 158 C UNK 0 62.890 -14.113 0.000 0.00 0.00 C+0 HETATM 159 C UNK 0 66.726 -11.537 0.000 0.00 0.00 C+0 HETATM 160 C UNK 0 72.152 -12.713 0.000 0.00 0.00 C+0 HETATM 161 C UNK 0 70.874 -13.571 0.000 0.00 0.00 C+0 HETATM 162 C UNK 0 69.491 -12.893 0.000 0.00 0.00 C+0 HETATM 163 C UNK 0 68.213 -13.752 0.000 0.00 0.00 C+0 HETATM 164 C UNK 0 72.048 -11.176 0.000 0.00 0.00 C+0 HETATM 165 C UNK 0 76.196 -13.210 0.000 0.00 0.00 C+0 HETATM 166 C UNK 0 74.813 -12.532 0.000 0.00 0.00 C+0 HETATM 167 C UNK 0 73.535 -13.391 0.000 0.00 0.00 C+0 HETATM 168 C UNK 0 77.371 -10.815 0.000 0.00 0.00 C+0 HETATM 169 C UNK 0 54.907 -14.654 0.000 0.00 0.00 C+0 HETATM 170 C UNK 0 53.524 -13.976 0.000 0.00 0.00 C+0 HETATM 171 C UNK 0 52.245 -14.835 0.000 0.00 0.00 C+0 HETATM 172 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 65 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 47 CONECT 46 47 48 CONECT 47 46 49 45 CONECT 48 46 50 52 CONECT 49 47 51 56 CONECT 50 48 51 54 CONECT 51 49 50 55 CONECT 52 48 53 CONECT 53 52 CONECT 54 50 CONECT 55 51 CONECT 56 49 CONECT 57 58 101 CONECT 58 57 59 171 CONECT 59 58 CONECT 60 61 62 66 CONECT 61 60 63 76 CONECT 62 60 64 CONECT 63 61 65 75 CONECT 64 62 65 73 CONECT 65 63 64 23 CONECT 66 60 72 CONECT 67 68 69 79 CONECT 68 67 70 78 CONECT 69 67 71 CONECT 70 68 72 77 CONECT 71 69 72 80 CONECT 72 70 71 66 CONECT 73 64 74 CONECT 74 73 CONECT 75 63 CONECT 76 61 82 CONECT 77 70 CONECT 78 68 85 CONECT 79 67 88 CONECT 80 71 81 CONECT 81 80 CONECT 82 76 83 84 CONECT 83 82 CONECT 84 82 CONECT 85 78 86 87 CONECT 86 85 CONECT 87 85 CONECT 88 89 90 91 79 CONECT 89 88 CONECT 90 88 CONECT 91 88 92 CONECT 92 93 94 95 91 CONECT 93 92 CONECT 94 92 CONECT 95 92 96 CONECT 96 95 97 CONECT 97 96 98 CONECT 98 97 99 100 CONECT 99 98 CONECT 100 98 101 CONECT 101 100 57 CONECT 102 103 106 111 CONECT 103 102 104 CONECT 104 103 105 CONECT 105 104 107 CONECT 106 102 CONECT 107 105 114 117 CONECT 108 109 112 113 CONECT 109 108 110 CONECT 110 109 111 CONECT 111 110 102 CONECT 112 108 CONECT 113 108 CONECT 114 107 115 CONECT 115 114 116 CONECT 116 115 118 CONECT 117 107 CONECT 118 116 135 138 CONECT 119 120 123 128 CONECT 120 119 121 CONECT 121 120 122 CONECT 122 121 124 CONECT 123 119 CONECT 124 122 139 142 CONECT 125 126 129 133 CONECT 126 125 127 CONECT 127 126 128 CONECT 128 127 119 CONECT 129 125 CONECT 130 131 134 137 CONECT 131 130 132 CONECT 132 131 133 CONECT 133 132 125 CONECT 134 130 CONECT 135 118 136 CONECT 136 135 137 CONECT 137 136 130 CONECT 138 118 CONECT 139 124 140 CONECT 140 139 141 CONECT 141 140 143 CONECT 142 124 CONECT 143 141 144 147 CONECT 144 143 145 CONECT 145 144 146 CONECT 146 145 148 CONECT 147 143 CONECT 148 146 165 168 CONECT 149 150 153 158 CONECT 150 149 151 CONECT 151 150 152 CONECT 152 151 154 CONECT 153 149 CONECT 154 152 169 172 CONECT 155 156 159 163 CONECT 156 155 157 CONECT 157 156 158 CONECT 158 157 149 CONECT 159 155 CONECT 160 161 164 167 CONECT 161 160 162 CONECT 162 161 163 CONECT 163 162 155 CONECT 164 160 CONECT 165 148 166 CONECT 166 165 167 CONECT 167 166 160 CONECT 168 148 CONECT 169 154 170 CONECT 170 169 171 CONECT 171 170 58 CONECT 172 154 MASTER 0 0 0 0 0 0 0 0 172 0 356 0 END 3D PDB for #<Metabolite:0x00007fdb50604c48>COMPND HMDB0012121 HETATM 1 C1 UNL 1 -0.665 1.257 -13.055 1.00 0.00 C HETATM 2 C2 UNL 1 -1.317 0.756 -11.827 1.00 0.00 C HETATM 3 O1 UNL 1 -2.403 0.084 -11.904 1.00 0.00 O HETATM 4 N1 UNL 1 -0.822 0.967 -10.540 1.00 0.00 N HETATM 5 C3 UNL 1 -1.348 0.532 -9.282 1.00 0.00 C HETATM 6 C4 UNL 1 -0.451 -0.537 -8.721 1.00 0.00 C HETATM 7 O2 UNL 1 -1.169 -1.569 -8.155 1.00 0.00 O HETATM 8 C5 UNL 1 -1.119 -2.774 -8.807 1.00 0.00 C HETATM 9 C6 UNL 1 -2.413 -3.455 -8.827 1.00 0.00 C HETATM 10 C7 UNL 1 -3.158 -3.302 -10.138 1.00 0.00 C HETATM 11 O3 UNL 1 -2.539 -3.942 -11.186 1.00 0.00 O HETATM 12 O4 UNL 1 -2.341 -4.824 -8.547 1.00 0.00 O HETATM 13 C8 UNL 1 -1.870 -5.012 -7.224 1.00 0.00 C HETATM 14 O5 UNL 1 -1.965 -6.365 -6.884 1.00 0.00 O HETATM 15 P1 UNL 1 -3.239 -6.828 -5.951 1.00 0.00 P HETATM 16 O6 UNL 1 -4.498 -6.183 -6.498 1.00 0.00 O HETATM 17 O7 UNL 1 -3.475 -8.519 -6.240 1.00 0.00 O HETATM 18 O8 UNL 1 -3.073 -6.684 -4.297 1.00 0.00 O HETATM 19 P2 UNL 1 -4.193 -7.693 -3.470 1.00 0.00 P HETATM 20 O9 UNL 1 -3.855 -9.108 -3.971 1.00 0.00 O HETATM 21 O10 UNL 1 -5.754 -7.356 -3.950 1.00 0.00 O HETATM 22 O11 UNL 1 -3.938 -7.700 -1.829 1.00 0.00 O HETATM 23 C9 UNL 1 -4.393 -6.612 -1.135 1.00 0.00 C HETATM 24 C10 UNL 1 -4.039 -6.674 0.351 1.00 0.00 C HETATM 25 C11 UNL 1 -4.506 -5.379 0.986 1.00 0.00 C HETATM 26 C12 UNL 1 -5.975 -5.251 0.887 1.00 0.00 C HETATM 27 C13 UNL 1 -3.797 -4.930 2.168 1.00 0.00 C HETATM 28 C14 UNL 1 -3.773 -5.749 3.434 1.00 0.00 C HETATM 29 C15 UNL 1 -2.833 -5.060 4.389 1.00 0.00 C HETATM 30 C16 UNL 1 -3.122 -4.513 5.565 1.00 0.00 C HETATM 31 C17 UNL 1 -4.532 -4.585 6.006 1.00 0.00 C HETATM 32 C18 UNL 1 -2.047 -3.849 6.305 1.00 0.00 C HETATM 33 C19 UNL 1 -1.703 -4.328 7.675 1.00 0.00 C HETATM 34 C20 UNL 1 -0.483 -3.566 8.156 1.00 0.00 C HETATM 35 C21 UNL 1 -0.434 -2.724 9.149 1.00 0.00 C HETATM 36 C22 UNL 1 -1.659 -2.430 9.941 1.00 0.00 C HETATM 37 C23 UNL 1 0.823 -1.993 9.530 1.00 0.00 C HETATM 38 C24 UNL 1 1.983 -2.386 8.633 1.00 0.00 C HETATM 39 C25 UNL 1 3.221 -1.671 8.957 1.00 0.00 C HETATM 40 C26 UNL 1 4.321 -2.218 9.462 1.00 0.00 C HETATM 41 C27 UNL 1 4.282 -3.670 9.718 1.00 0.00 C HETATM 42 C28 UNL 1 5.490 -1.391 9.721 1.00 0.00 C HETATM 43 C29 UNL 1 6.791 -1.735 9.137 1.00 0.00 C HETATM 44 C30 UNL 1 6.968 -1.833 7.693 1.00 0.00 C HETATM 45 C31 UNL 1 7.804 -1.039 6.994 1.00 0.00 C HETATM 46 C32 UNL 1 8.547 -0.026 7.807 1.00 0.00 C HETATM 47 C33 UNL 1 8.077 -1.157 5.550 1.00 0.00 C HETATM 48 C34 UNL 1 7.298 -2.350 5.024 1.00 0.00 C HETATM 49 C35 UNL 1 7.479 -2.578 3.568 1.00 0.00 C HETATM 50 C36 UNL 1 8.096 -3.664 3.092 1.00 0.00 C HETATM 51 C37 UNL 1 8.590 -4.621 4.110 1.00 0.00 C HETATM 52 C38 UNL 1 8.301 -3.964 1.665 1.00 0.00 C HETATM 53 C39 UNL 1 7.760 -5.278 1.261 1.00 0.00 C HETATM 54 C40 UNL 1 6.337 -5.573 1.368 1.00 0.00 C HETATM 55 C41 UNL 1 5.823 -6.580 2.032 1.00 0.00 C HETATM 56 C42 UNL 1 6.788 -7.501 2.752 1.00 0.00 C HETATM 57 C43 UNL 1 4.410 -6.998 2.075 1.00 0.00 C HETATM 58 C44 UNL 1 3.780 -6.937 3.450 1.00 0.00 C HETATM 59 C45 UNL 1 3.640 -5.536 3.918 1.00 0.00 C HETATM 60 C46 UNL 1 2.488 -5.070 4.397 1.00 0.00 C HETATM 61 C47 UNL 1 1.330 -5.983 4.469 1.00 0.00 C HETATM 62 C48 UNL 1 2.293 -3.646 4.836 1.00 0.00 C HETATM 63 C49 UNL 1 3.568 -2.886 4.630 1.00 0.00 C HETATM 64 C50 UNL 1 3.513 -1.496 5.063 1.00 0.00 C HETATM 65 C51 UNL 1 3.759 -0.422 4.293 1.00 0.00 C HETATM 66 C52 UNL 1 4.109 -0.666 2.874 1.00 0.00 C HETATM 67 C53 UNL 1 3.776 0.937 4.804 1.00 0.00 C HETATM 68 C54 UNL 1 2.834 1.945 4.205 1.00 0.00 C HETATM 69 C55 UNL 1 3.141 3.211 4.979 1.00 0.00 C HETATM 70 C56 UNL 1 2.189 3.801 5.622 1.00 0.00 C HETATM 71 C57 UNL 1 0.825 3.182 5.538 1.00 0.00 C HETATM 72 C58 UNL 1 2.352 4.951 6.489 1.00 0.00 C HETATM 73 C59 UNL 1 3.685 5.515 6.768 1.00 0.00 C HETATM 74 C60 UNL 1 4.518 6.060 5.707 1.00 0.00 C HETATM 75 C61 UNL 1 5.784 5.737 5.520 1.00 0.00 C HETATM 76 C62 UNL 1 6.347 4.728 6.509 1.00 0.00 C HETATM 77 C63 UNL 1 6.734 6.254 4.553 1.00 0.00 C HETATM 78 C64 UNL 1 6.382 7.300 3.596 1.00 0.00 C HETATM 79 C65 UNL 1 5.354 7.049 2.577 1.00 0.00 C HETATM 80 C66 UNL 1 5.662 7.100 1.252 1.00 0.00 C HETATM 81 C67 UNL 1 7.073 7.410 0.919 1.00 0.00 C HETATM 82 C68 UNL 1 4.602 6.914 0.203 1.00 0.00 C HETATM 83 C69 UNL 1 4.572 8.151 -0.676 1.00 0.00 C HETATM 84 C70 UNL 1 3.544 8.135 -1.723 1.00 0.00 C HETATM 85 C71 UNL 1 2.690 9.142 -1.829 1.00 0.00 C HETATM 86 C72 UNL 1 2.842 10.262 -0.842 1.00 0.00 C HETATM 87 C73 UNL 1 1.606 9.267 -2.811 1.00 0.00 C HETATM 88 C74 UNL 1 0.303 9.399 -2.050 1.00 0.00 C HETATM 89 C75 UNL 1 -0.878 9.551 -2.923 1.00 0.00 C HETATM 90 C76 UNL 1 -1.588 10.650 -2.899 1.00 0.00 C HETATM 91 C77 UNL 1 -1.140 11.743 -1.947 1.00 0.00 C HETATM 92 C78 UNL 1 -2.792 10.953 -3.676 1.00 0.00 C HETATM 93 C79 UNL 1 -3.353 9.913 -4.560 1.00 0.00 C HETATM 94 C80 UNL 1 -3.887 8.704 -3.889 1.00 0.00 C HETATM 95 C81 UNL 1 -5.182 8.347 -4.061 1.00 0.00 C HETATM 96 C82 UNL 1 -6.001 9.221 -4.935 1.00 0.00 C HETATM 97 C83 UNL 1 -5.759 7.117 -3.390 1.00 0.00 C HETATM 98 C84 UNL 1 -6.888 7.476 -2.506 1.00 0.00 C HETATM 99 C85 UNL 1 -7.574 6.443 -1.750 1.00 0.00 C HETATM 100 C86 UNL 1 -7.402 5.170 -1.625 1.00 0.00 C HETATM 101 C87 UNL 1 -8.336 4.379 -0.722 1.00 0.00 C HETATM 102 C88 UNL 1 -6.355 4.372 -2.278 1.00 0.00 C HETATM 103 C89 UNL 1 -0.436 -4.636 -7.201 1.00 0.00 C HETATM 104 N2 UNL 1 0.014 -4.120 -5.915 1.00 0.00 N HETATM 105 C90 UNL 1 1.364 -4.421 -5.552 1.00 0.00 C HETATM 106 C91 UNL 1 1.910 -3.920 -4.269 1.00 0.00 C HETATM 107 O12 UNL 1 2.124 -5.099 -6.281 1.00 0.00 O HETATM 108 C92 UNL 1 -0.003 -3.667 -8.263 1.00 0.00 C HETATM 109 O13 UNL 1 0.542 -4.343 -9.378 1.00 0.00 O HETATM 110 O14 UNL 1 0.357 -0.070 -7.711 1.00 0.00 O HETATM 111 C93 UNL 1 -0.265 0.518 -6.660 1.00 0.00 C HETATM 112 C94 UNL 1 -0.168 -0.387 -5.458 1.00 0.00 C HETATM 113 O15 UNL 1 1.174 -0.634 -5.173 1.00 0.00 O HETATM 114 C95 UNL 1 -1.631 1.019 -6.949 1.00 0.00 C HETATM 115 O16 UNL 1 -2.126 1.958 -6.206 1.00 0.00 O HETATM 116 C96 UNL 1 -3.257 2.538 -6.006 1.00 0.00 C HETATM 117 O17 UNL 1 -3.043 3.848 -5.636 1.00 0.00 O HETATM 118 C97 UNL 1 -2.893 3.916 -4.250 1.00 0.00 C HETATM 119 C98 UNL 1 -1.881 4.989 -3.846 1.00 0.00 C HETATM 120 O18 UNL 1 -1.913 4.982 -2.461 1.00 0.00 O HETATM 121 C99 UNL 1 -1.100 5.830 -1.790 1.00 0.00 C HETATM 122 O19 UNL 1 -1.886 6.806 -1.125 1.00 0.00 O HETATM 123 CA0 UNL 1 -2.898 6.054 -0.498 1.00 0.00 C HETATM 124 CA1 UNL 1 -4.024 6.931 -0.014 1.00 0.00 C HETATM 125 O20 UNL 1 -5.004 6.156 0.574 1.00 0.00 O HETATM 126 CA2 UNL 1 -2.243 5.425 0.712 1.00 0.00 C HETATM 127 O21 UNL 1 -3.186 4.595 1.361 1.00 0.00 O HETATM 128 CA3 UNL 1 -1.031 4.615 0.398 1.00 0.00 C HETATM 129 O22 UNL 1 -0.178 4.733 1.518 1.00 0.00 O HETATM 130 CA4 UNL 1 -0.233 5.100 -0.790 1.00 0.00 C HETATM 131 O23 UNL 1 0.879 5.848 -0.450 1.00 0.00 O HETATM 132 CA5 UNL 1 -2.321 2.599 -3.669 1.00 0.00 C HETATM 133 O24 UNL 1 -2.128 2.891 -2.288 1.00 0.00 O HETATM 134 CA6 UNL 1 -3.451 1.612 -3.716 1.00 0.00 C HETATM 135 O25 UNL 1 -3.141 0.280 -3.903 1.00 0.00 O HETATM 136 CA7 UNL 1 -3.651 -0.568 -2.917 1.00 0.00 C HETATM 137 O26 UNL 1 -4.998 -0.875 -3.266 1.00 0.00 O HETATM 138 CA8 UNL 1 -5.200 -2.025 -3.924 1.00 0.00 C HETATM 139 CA9 UNL 1 -6.667 -2.244 -4.161 1.00 0.00 C HETATM 140 O27 UNL 1 -7.170 -1.181 -4.937 1.00 0.00 O HETATM 141 CB0 UNL 1 -4.576 -3.222 -3.178 1.00 0.00 C HETATM 142 O28 UNL 1 -5.011 -4.337 -3.931 1.00 0.00 O HETATM 143 CB1 UNL 1 -3.099 -3.003 -3.325 1.00 0.00 C HETATM 144 O29 UNL 1 -2.309 -3.956 -2.724 1.00 0.00 O HETATM 145 CB2 UNL 1 -2.761 -1.659 -2.633 1.00 0.00 C HETATM 146 O30 UNL 1 -2.508 -2.007 -1.320 1.00 0.00 O HETATM 147 CB3 UNL 1 -1.105 -2.114 -1.098 1.00 0.00 C HETATM 148 O31 UNL 1 -0.857 -0.905 -0.350 1.00 0.00 O HETATM 149 CB4 UNL 1 -1.680 -1.025 0.768 1.00 0.00 C HETATM 150 CB5 UNL 1 -2.041 0.320 1.355 1.00 0.00 C HETATM 151 O32 UNL 1 -0.850 0.929 1.725 1.00 0.00 O HETATM 152 CB6 UNL 1 -0.849 -1.784 1.784 1.00 0.00 C HETATM 153 O33 UNL 1 -1.625 -2.288 2.787 1.00 0.00 O HETATM 154 CB7 UNL 1 -0.074 -2.830 1.063 1.00 0.00 C HETATM 155 O34 UNL 1 1.153 -2.278 0.669 1.00 0.00 O HETATM 156 CB8 UNL 1 -0.734 -3.280 -0.250 1.00 0.00 C HETATM 157 O35 UNL 1 0.152 -4.208 -0.780 1.00 0.00 O HETATM 158 CB9 UNL 1 -0.347 -5.526 -0.768 1.00 0.00 C HETATM 159 O36 UNL 1 -0.369 -6.167 -1.959 1.00 0.00 O HETATM 160 CC0 UNL 1 0.794 -6.812 -2.309 1.00 0.00 C HETATM 161 CC1 UNL 1 0.516 -7.510 -3.645 1.00 0.00 C HETATM 162 O37 UNL 1 1.627 -8.189 -4.115 1.00 0.00 O HETATM 163 CC2 UNL 1 1.233 -7.885 -1.337 1.00 0.00 C HETATM 164 O38 UNL 1 2.545 -7.562 -0.934 1.00 0.00 O HETATM 165 CC3 UNL 1 0.375 -7.788 -0.109 1.00 0.00 C HETATM 166 O39 UNL 1 -0.883 -8.352 -0.306 1.00 0.00 O HETATM 167 CC4 UNL 1 0.314 -6.351 0.335 1.00 0.00 C HETATM 168 O40 UNL 1 -0.502 -6.350 1.480 1.00 0.00 O HETATM 169 CC5 UNL 1 -4.259 2.051 -4.963 1.00 0.00 C HETATM 170 O41 UNL 1 -5.010 0.994 -5.351 1.00 0.00 O HETATM 171 CC6 UNL 1 -1.337 1.745 -8.357 1.00 0.00 C HETATM 172 O42 UNL 1 -2.237 2.694 -8.615 1.00 0.00 O HETATM 173 H1 UNL 1 0.411 0.971 -13.099 1.00 0.00 H HETATM 174 H2 UNL 1 -1.119 0.715 -13.933 1.00 0.00 H HETATM 175 H3 UNL 1 -0.827 2.322 -13.217 1.00 0.00 H HETATM 176 H4 UNL 1 0.084 1.536 -10.467 1.00 0.00 H HETATM 177 H5 UNL 1 -2.372 0.170 -9.377 1.00 0.00 H HETATM 178 H6 UNL 1 0.147 -0.909 -9.561 1.00 0.00 H HETATM 179 H7 UNL 1 -0.724 -2.531 -9.839 1.00 0.00 H HETATM 180 H8 UNL 1 -3.138 -3.065 -8.041 1.00 0.00 H HETATM 181 H9 UNL 1 -3.174 -2.216 -10.374 1.00 0.00 H HETATM 182 H10 UNL 1 -4.177 -3.715 -10.002 1.00 0.00 H HETATM 183 H11 UNL 1 -1.969 -4.707 -10.888 1.00 0.00 H HETATM 184 H12 UNL 1 -2.477 -4.344 -6.619 1.00 0.00 H HETATM 185 H13 UNL 1 -3.418 -8.683 -7.215 1.00 0.00 H HETATM 186 H14 UNL 1 -6.237 -6.945 -3.192 1.00 0.00 H HETATM 187 H15 UNL 1 -4.053 -5.647 -1.553 1.00 0.00 H HETATM 188 H16 UNL 1 -5.525 -6.620 -1.206 1.00 0.00 H HETATM 189 H17 UNL 1 -4.664 -7.531 0.745 1.00 0.00 H HETATM 190 H18 UNL 1 -2.999 -6.913 0.534 1.00 0.00 H HETATM 191 H19 UNL 1 -4.127 -4.608 0.149 1.00 0.00 H HETATM 192 H20 UNL 1 -6.463 -6.192 1.262 1.00 0.00 H HETATM 193 H21 UNL 1 -6.302 -5.072 -0.176 1.00 0.00 H HETATM 194 H22 UNL 1 -6.308 -4.376 1.495 1.00 0.00 H HETATM 195 H23 UNL 1 -4.247 -3.935 2.485 1.00 0.00 H HETATM 196 H24 UNL 1 -2.720 -4.620 1.932 1.00 0.00 H HETATM 197 H25 UNL 1 -3.413 -6.777 3.306 1.00 0.00 H HETATM 198 H26 UNL 1 -4.751 -5.791 3.942 1.00 0.00 H HETATM 199 H27 UNL 1 -1.761 -4.991 4.088 1.00 0.00 H HETATM 200 H28 UNL 1 -5.201 -3.985 5.356 1.00 0.00 H HETATM 201 H29 UNL 1 -4.601 -4.142 7.015 1.00 0.00 H HETATM 202 H30 UNL 1 -4.883 -5.634 6.109 1.00 0.00 H HETATM 203 H31 UNL 1 -1.109 -3.819 5.716 1.00 0.00 H HETATM 204 H32 UNL 1 -2.355 -2.752 6.389 1.00 0.00 H HETATM 205 H33 UNL 1 -1.479 -5.402 7.716 1.00 0.00 H HETATM 206 H34 UNL 1 -2.517 -4.028 8.370 1.00 0.00 H HETATM 207 H35 UNL 1 0.416 -3.779 7.593 1.00 0.00 H HETATM 208 H36 UNL 1 -1.914 -3.232 10.664 1.00 0.00 H HETATM 209 H37 UNL 1 -2.495 -2.199 9.246 1.00 0.00 H HETATM 210 H38 UNL 1 -1.522 -1.509 10.544 1.00 0.00 H HETATM 211 H39 UNL 1 0.613 -0.911 9.374 1.00 0.00 H HETATM 212 H40 UNL 1 1.068 -2.126 10.601 1.00 0.00 H HETATM 213 H41 UNL 1 2.125 -3.468 8.696 1.00 0.00 H HETATM 214 H42 UNL 1 1.620 -2.156 7.600 1.00 0.00 H HETATM 215 H43 UNL 1 3.221 -0.586 8.757 1.00 0.00 H HETATM 216 H44 UNL 1 4.031 -4.246 8.790 1.00 0.00 H HETATM 217 H45 UNL 1 3.523 -3.931 10.482 1.00 0.00 H HETATM 218 H46 UNL 1 5.254 -4.075 10.058 1.00 0.00 H HETATM 219 H47 UNL 1 5.287 -0.307 9.485 1.00 0.00 H HETATM 220 H48 UNL 1 5.629 -1.380 10.842 1.00 0.00 H HETATM 221 H49 UNL 1 7.517 -0.925 9.501 1.00 0.00 H HETATM 222 H50 UNL 1 7.256 -2.651 9.656 1.00 0.00 H HETATM 223 H51 UNL 1 6.417 -2.567 7.128 1.00 0.00 H HETATM 224 H52 UNL 1 9.241 -0.530 8.501 1.00 0.00 H HETATM 225 H53 UNL 1 9.194 0.577 7.128 1.00 0.00 H HETATM 226 H54 UNL 1 7.868 0.698 8.299 1.00 0.00 H HETATM 227 H55 UNL 1 9.157 -1.398 5.396 1.00 0.00 H HETATM 228 H56 UNL 1 7.882 -0.239 4.980 1.00 0.00 H HETATM 229 H57 UNL 1 7.641 -3.216 5.632 1.00 0.00 H HETATM 230 H58 UNL 1 6.226 -2.127 5.160 1.00 0.00 H HETATM 231 H59 UNL 1 7.129 -1.860 2.859 1.00 0.00 H HETATM 232 H60 UNL 1 9.086 -5.494 3.634 1.00 0.00 H HETATM 233 H61 UNL 1 9.389 -4.114 4.695 1.00 0.00 H HETATM 234 H62 UNL 1 7.791 -5.028 4.757 1.00 0.00 H HETATM 235 H63 UNL 1 9.394 -3.862 1.385 1.00 0.00 H HETATM 236 H64 UNL 1 7.768 -3.169 1.036 1.00 0.00 H HETATM 237 H65 UNL 1 8.385 -6.064 1.797 1.00 0.00 H HETATM 238 H66 UNL 1 8.041 -5.511 0.167 1.00 0.00 H HETATM 239 H67 UNL 1 5.635 -4.912 0.860 1.00 0.00 H HETATM 240 H68 UNL 1 6.261 -8.446 3.085 1.00 0.00 H HETATM 241 H69 UNL 1 7.091 -7.014 3.677 1.00 0.00 H HETATM 242 H70 UNL 1 7.588 -7.849 2.089 1.00 0.00 H HETATM 243 H71 UNL 1 3.780 -6.443 1.339 1.00 0.00 H HETATM 244 H72 UNL 1 4.362 -8.078 1.755 1.00 0.00 H HETATM 245 H73 UNL 1 4.435 -7.522 4.163 1.00 0.00 H HETATM 246 H74 UNL 1 2.836 -7.506 3.407 1.00 0.00 H HETATM 247 H75 UNL 1 4.511 -4.900 3.857 1.00 0.00 H HETATM 248 H76 UNL 1 1.585 -6.733 5.284 1.00 0.00 H HETATM 249 H77 UNL 1 1.114 -6.525 3.555 1.00 0.00 H HETATM 250 H78 UNL 1 0.434 -5.440 4.859 1.00 0.00 H HETATM 251 H79 UNL 1 1.965 -3.696 5.869 1.00 0.00 H HETATM 252 H80 UNL 1 1.508 -3.209 4.217 1.00 0.00 H HETATM 253 H81 UNL 1 3.830 -3.014 3.557 1.00 0.00 H HETATM 254 H82 UNL 1 4.339 -3.466 5.220 1.00 0.00 H HETATM 255 H83 UNL 1 3.256 -1.240 6.104 1.00 0.00 H HETATM 256 H84 UNL 1 3.182 -0.825 2.275 1.00 0.00 H HETATM 257 H85 UNL 1 4.604 0.247 2.425 1.00 0.00 H HETATM 258 H86 UNL 1 4.807 -1.484 2.763 1.00 0.00 H HETATM 259 H87 UNL 1 3.626 1.002 5.909 1.00 0.00 H HETATM 260 H88 UNL 1 4.811 1.390 4.663 1.00 0.00 H HETATM 261 H89 UNL 1 3.113 2.151 3.173 1.00 0.00 H HETATM 262 H90 UNL 1 1.822 1.586 4.360 1.00 0.00 H HETATM 263 H91 UNL 1 4.164 3.520 4.911 1.00 0.00 H HETATM 264 H92 UNL 1 0.093 3.827 6.066 1.00 0.00 H HETATM 265 H93 UNL 1 0.793 2.188 6.023 1.00 0.00 H HETATM 266 H94 UNL 1 0.545 3.177 4.476 1.00 0.00 H HETATM 267 H95 UNL 1 1.808 4.755 7.493 1.00 0.00 H HETATM 268 H96 UNL 1 1.703 5.799 6.068 1.00 0.00 H HETATM 269 H97 UNL 1 3.577 6.353 7.533 1.00 0.00 H HETATM 270 H98 UNL 1 4.234 4.731 7.380 1.00 0.00 H HETATM 271 H99 UNL 1 4.090 6.788 5.033 1.00 0.00 H HETATM 272 HA0 UNL 1 5.754 3.817 6.457 1.00 0.00 H HETATM 273 HA1 UNL 1 7.429 4.539 6.329 1.00 0.00 H HETATM 274 HA2 UNL 1 6.191 5.199 7.517 1.00 0.00 H HETATM 275 HA3 UNL 1 7.126 5.347 3.982 1.00 0.00 H HETATM 276 HA4 UNL 1 7.667 6.554 5.137 1.00 0.00 H HETATM 277 HA5 UNL 1 6.107 8.287 4.111 1.00 0.00 H HETATM 278 HA6 UNL 1 7.360 7.614 3.086 1.00 0.00 H HETATM 279 HA7 UNL 1 4.329 6.815 2.774 1.00 0.00 H HETATM 280 HA8 UNL 1 7.790 6.674 1.327 1.00 0.00 H HETATM 281 HA9 UNL 1 7.204 7.385 -0.185 1.00 0.00 H HETATM 282 HB0 UNL 1 7.344 8.439 1.232 1.00 0.00 H HETATM 283 HB1 UNL 1 4.933 6.044 -0.400 1.00 0.00 H HETATM 284 HB2 UNL 1 3.648 6.682 0.676 1.00 0.00 H HETATM 285 HB3 UNL 1 5.612 8.249 -1.112 1.00 0.00 H HETATM 286 HB4 UNL 1 4.496 9.012 0.015 1.00 0.00 H HETATM 287 HB5 UNL 1 3.477 7.307 -2.406 1.00 0.00 H HETATM 288 HB6 UNL 1 2.156 11.103 -1.048 1.00 0.00 H HETATM 289 HB7 UNL 1 3.867 10.664 -0.982 1.00 0.00 H HETATM 290 HB8 UNL 1 2.680 9.897 0.179 1.00 0.00 H HETATM 291 HB9 UNL 1 1.565 8.470 -3.555 1.00 0.00 H HETATM 292 HC0 UNL 1 1.742 10.220 -3.376 1.00 0.00 H HETATM 293 HC1 UNL 1 0.247 8.482 -1.412 1.00 0.00 H HETATM 294 HC2 UNL 1 0.341 10.240 -1.336 1.00 0.00 H HETATM 295 HC3 UNL 1 -1.182 8.760 -3.626 1.00 0.00 H HETATM 296 HC4 UNL 1 -1.807 12.634 -2.030 1.00 0.00 H HETATM 297 HC5 UNL 1 -0.096 12.024 -2.121 1.00 0.00 H HETATM 298 HC6 UNL 1 -1.247 11.369 -0.917 1.00 0.00 H HETATM 299 HC7 UNL 1 -2.556 11.904 -4.259 1.00 0.00 H HETATM 300 HC8 UNL 1 -3.623 11.313 -2.987 1.00 0.00 H HETATM 301 HC9 UNL 1 -2.581 9.576 -5.291 1.00 0.00 H HETATM 302 HD0 UNL 1 -4.132 10.403 -5.200 1.00 0.00 H HETATM 303 HD1 UNL 1 -3.332 8.053 -3.250 1.00 0.00 H HETATM 304 HD2 UNL 1 -7.039 8.834 -4.969 1.00 0.00 H HETATM 305 HD3 UNL 1 -6.064 10.269 -4.516 1.00 0.00 H HETATM 306 HD4 UNL 1 -5.586 9.215 -5.964 1.00 0.00 H HETATM 307 HD5 UNL 1 -6.213 6.567 -4.274 1.00 0.00 H HETATM 308 HD6 UNL 1 -4.984 6.490 -2.983 1.00 0.00 H HETATM 309 HD7 UNL 1 -6.502 8.241 -1.762 1.00 0.00 H HETATM 310 HD8 UNL 1 -7.667 8.086 -3.075 1.00 0.00 H HETATM 311 HD9 UNL 1 -8.455 6.835 -1.129 1.00 0.00 H HETATM 312 HE0 UNL 1 -7.677 3.891 0.060 1.00 0.00 H HETATM 313 HE1 UNL 1 -8.781 3.544 -1.276 1.00 0.00 H HETATM 314 HE2 UNL 1 -9.018 5.028 -0.171 1.00 0.00 H HETATM 315 HE3 UNL 1 -6.287 4.479 -3.375 1.00 0.00 H HETATM 316 HE4 UNL 1 -5.354 4.501 -1.775 1.00 0.00 H HETATM 317 HE5 UNL 1 -6.538 3.261 -2.138 1.00 0.00 H HETATM 318 HE6 UNL 1 0.177 -5.576 -7.450 1.00 0.00 H HETATM 319 HE7 UNL 1 -0.603 -3.575 -5.301 1.00 0.00 H HETATM 320 HE8 UNL 1 2.366 -2.902 -4.372 1.00 0.00 H HETATM 321 HE9 UNL 1 1.157 -3.860 -3.460 1.00 0.00 H HETATM 322 HF0 UNL 1 2.720 -4.580 -3.884 1.00 0.00 H HETATM 323 HF1 UNL 1 0.810 -3.030 -7.886 1.00 0.00 H HETATM 324 HF2 UNL 1 1.221 -4.970 -9.029 1.00 0.00 H HETATM 325 HF3 UNL 1 0.430 1.394 -6.374 1.00 0.00 H HETATM 326 HF4 UNL 1 -0.640 -1.338 -5.722 1.00 0.00 H HETATM 327 HF5 UNL 1 -0.568 0.080 -4.542 1.00 0.00 H HETATM 328 HF6 UNL 1 1.619 0.222 -4.983 1.00 0.00 H HETATM 329 HF7 UNL 1 -2.302 0.224 -7.332 1.00 0.00 H HETATM 330 HF8 UNL 1 -3.872 2.448 -6.922 1.00 0.00 H HETATM 331 HF9 UNL 1 -3.830 4.207 -3.796 1.00 0.00 H HETATM 332 HG0 UNL 1 -0.879 4.714 -4.260 1.00 0.00 H HETATM 333 HG1 UNL 1 -2.148 5.978 -4.217 1.00 0.00 H HETATM 334 HG2 UNL 1 -0.461 6.399 -2.475 1.00 0.00 H HETATM 335 HG3 UNL 1 -3.231 5.245 -1.141 1.00 0.00 H HETATM 336 HG4 UNL 1 -3.654 7.620 0.775 1.00 0.00 H HETATM 337 HG5 UNL 1 -4.401 7.520 -0.869 1.00 0.00 H HETATM 338 HG6 UNL 1 -5.860 6.657 0.700 1.00 0.00 H HETATM 339 HG7 UNL 1 -2.050 6.248 1.425 1.00 0.00 H HETATM 340 HG8 UNL 1 -2.903 4.532 2.310 1.00 0.00 H HETATM 341 HG9 UNL 1 -1.313 3.540 0.321 1.00 0.00 H HETATM 342 HH0 UNL 1 0.745 4.502 1.294 1.00 0.00 H HETATM 343 HH1 UNL 1 0.135 4.179 -1.305 1.00 0.00 H HETATM 344 HH2 UNL 1 1.681 5.315 -0.289 1.00 0.00 H HETATM 345 HH3 UNL 1 -1.389 2.304 -4.131 1.00 0.00 H HETATM 346 HH4 UNL 1 -2.228 2.093 -1.747 1.00 0.00 H HETATM 347 HH5 UNL 1 -4.111 1.738 -2.834 1.00 0.00 H HETATM 348 HH6 UNL 1 -3.862 0.108 -2.028 1.00 0.00 H HETATM 349 HH7 UNL 1 -4.716 -2.047 -4.922 1.00 0.00 H HETATM 350 HH8 UNL 1 -6.804 -3.146 -4.795 1.00 0.00 H HETATM 351 HH9 UNL 1 -7.269 -2.305 -3.242 1.00 0.00 H HETATM 352 HI0 UNL 1 -6.871 -1.320 -5.878 1.00 0.00 H HETATM 353 HI1 UNL 1 -4.943 -3.305 -2.157 1.00 0.00 H HETATM 354 HI2 UNL 1 -5.019 -4.080 -4.894 1.00 0.00 H HETATM 355 HI3 UNL 1 -2.893 -2.913 -4.415 1.00 0.00 H HETATM 356 HI4 UNL 1 -1.408 -3.933 -3.119 1.00 0.00 H HETATM 357 HI5 UNL 1 -1.721 -1.422 -3.086 1.00 0.00 H HETATM 358 HI6 UNL 1 -0.524 -2.004 -2.026 1.00 0.00 H HETATM 359 HI7 UNL 1 -2.599 -1.594 0.546 1.00 0.00 H HETATM 360 HI8 UNL 1 -2.590 0.110 2.312 1.00 0.00 H HETATM 361 HI9 UNL 1 -2.686 0.917 0.711 1.00 0.00 H HETATM 362 HJ0 UNL 1 -0.852 1.321 2.621 1.00 0.00 H HETATM 363 HJ1 UNL 1 -0.164 -1.020 2.238 1.00 0.00 H HETATM 364 HJ2 UNL 1 -1.017 -2.761 3.438 1.00 0.00 H HETATM 365 HJ3 UNL 1 0.031 -3.704 1.701 1.00 0.00 H HETATM 366 HJ4 UNL 1 1.770 -3.007 0.507 1.00 0.00 H HETATM 367 HJ5 UNL 1 -1.689 -3.824 0.027 1.00 0.00 H HETATM 368 HJ6 UNL 1 -1.405 -5.406 -0.398 1.00 0.00 H HETATM 369 HJ7 UNL 1 1.573 -6.038 -2.430 1.00 0.00 H HETATM 370 HJ8 UNL 1 0.208 -6.787 -4.423 1.00 0.00 H HETATM 371 HJ9 UNL 1 -0.271 -8.306 -3.499 1.00 0.00 H HETATM 372 HK0 UNL 1 2.490 -7.831 -3.751 1.00 0.00 H HETATM 373 HK1 UNL 1 1.209 -8.897 -1.798 1.00 0.00 H HETATM 374 HK2 UNL 1 2.975 -8.448 -0.759 1.00 0.00 H HETATM 375 HK3 UNL 1 0.906 -8.325 0.735 1.00 0.00 H HETATM 376 HK4 UNL 1 -1.023 -8.462 -1.266 1.00 0.00 H HETATM 377 HK5 UNL 1 1.350 -6.030 0.542 1.00 0.00 H HETATM 378 HK6 UNL 1 -0.579 -7.241 1.875 1.00 0.00 H HETATM 379 HK7 UNL 1 -4.896 2.849 -4.633 1.00 0.00 H HETATM 380 HK8 UNL 1 -5.481 1.072 -6.197 1.00 0.00 H HETATM 381 HK9 UNL 1 -0.321 2.142 -8.338 1.00 0.00 H HETATM 382 HL0 UNL 1 -1.863 3.609 -8.837 1.00 0.00 H CONECT 1 2 173 174 175 CONECT 2 3 3 4 CONECT 4 5 176 CONECT 5 6 171 177 CONECT 6 7 110 178 CONECT 7 8 CONECT 8 9 108 179 CONECT 9 10 12 180 CONECT 10 11 181 182 CONECT 11 183 CONECT 12 13 CONECT 13 14 103 184 CONECT 14 15 CONECT 15 16 16 17 18 CONECT 17 185 CONECT 18 19 CONECT 19 20 20 21 22 CONECT 21 186 CONECT 22 23 CONECT 23 24 187 188 CONECT 24 25 189 190 CONECT 25 26 27 191 CONECT 26 192 193 194 CONECT 27 28 195 196 CONECT 28 29 197 198 CONECT 29 30 30 199 CONECT 30 31 32 CONECT 31 200 201 202 CONECT 32 33 203 204 CONECT 33 34 205 206 CONECT 34 35 35 207 CONECT 35 36 37 CONECT 36 208 209 210 CONECT 37 38 211 212 CONECT 38 39 213 214 CONECT 39 40 40 215 CONECT 40 41 42 CONECT 41 216 217 218 CONECT 42 43 219 220 CONECT 43 44 221 222 CONECT 44 45 45 223 CONECT 45 46 47 CONECT 46 224 225 226 CONECT 47 48 227 228 CONECT 48 49 229 230 CONECT 49 50 50 231 CONECT 50 51 52 CONECT 51 232 233 234 CONECT 52 53 235 236 CONECT 53 54 237 238 CONECT 54 55 55 239 CONECT 55 56 57 CONECT 56 240 241 242 CONECT 57 58 243 244 CONECT 58 59 245 246 CONECT 59 60 60 247 CONECT 60 61 62 CONECT 61 248 249 250 CONECT 62 63 251 252 CONECT 63 64 253 254 CONECT 64 65 65 255 CONECT 65 66 67 CONECT 66 256 257 258 CONECT 67 68 259 260 CONECT 68 69 261 262 CONECT 69 70 70 263 CONECT 70 71 72 CONECT 71 264 265 266 CONECT 72 73 267 268 CONECT 73 74 269 270 CONECT 74 75 75 271 CONECT 75 76 77 CONECT 76 272 273 274 CONECT 77 78 275 276 CONECT 78 79 277 278 CONECT 79 80 80 279 CONECT 80 81 82 CONECT 81 280 281 282 CONECT 82 83 283 284 CONECT 83 84 285 286 CONECT 84 85 85 287 CONECT 85 86 87 CONECT 86 288 289 290 CONECT 87 88 291 292 CONECT 88 89 293 294 CONECT 89 90 90 295 CONECT 90 91 92 CONECT 91 296 297 298 CONECT 92 93 299 300 CONECT 93 94 301 302 CONECT 94 95 95 303 CONECT 95 96 97 CONECT 96 304 305 306 CONECT 97 98 307 308 CONECT 98 99 309 310 CONECT 99 100 100 311 CONECT 100 101 102 CONECT 101 312 313 314 CONECT 102 315 316 317 CONECT 103 104 108 318 CONECT 104 105 319 CONECT 105 106 107 107 CONECT 106 320 321 322 CONECT 108 109 323 CONECT 109 324 CONECT 110 111 CONECT 111 112 114 325 CONECT 112 113 326 327 CONECT 113 328 CONECT 114 115 171 329 CONECT 115 116 CONECT 116 117 169 330 CONECT 117 118 CONECT 118 119 132 331 CONECT 119 120 332 333 CONECT 120 121 CONECT 121 122 130 334 CONECT 122 123 CONECT 123 124 126 335 CONECT 124 125 336 337 CONECT 125 338 CONECT 126 127 128 339 CONECT 127 340 CONECT 128 129 130 341 CONECT 129 342 CONECT 130 131 343 CONECT 131 344 CONECT 132 133 134 345 CONECT 133 346 CONECT 134 135 169 347 CONECT 135 136 CONECT 136 137 145 348 CONECT 137 138 CONECT 138 139 141 349 CONECT 139 140 350 351 CONECT 140 352 CONECT 141 142 143 353 CONECT 142 354 CONECT 143 144 145 355 CONECT 144 356 CONECT 145 146 357 CONECT 146 147 CONECT 147 148 156 358 CONECT 148 149 CONECT 149 150 152 359 CONECT 150 151 360 361 CONECT 151 362 CONECT 152 153 154 363 CONECT 153 364 CONECT 154 155 156 365 CONECT 155 366 CONECT 156 157 367 CONECT 157 158 CONECT 158 159 167 368 CONECT 159 160 CONECT 160 161 163 369 CONECT 161 162 370 371 CONECT 162 372 CONECT 163 164 165 373 CONECT 164 374 CONECT 165 166 167 375 CONECT 166 376 CONECT 167 168 377 CONECT 168 378 CONECT 169 170 379 CONECT 170 380 CONECT 171 172 381 CONECT 172 382 END SMILES for #<Metabolite:0x00007fdb50604c48>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]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:0x00007fdb50604c48>InChI=1S/C126H210N2O42P2/c1-74(2)35-20-36-75(3)37-21-38-76(4)39-22-40-77(5)41-23-42-78(6)43-24-44-79(7)45-25-46-80(8)47-26-48-81(9)49-27-50-82(10)51-28-52-83(11)53-29-54-84(12)55-30-56-85(13)57-31-58-86(14)59-32-60-87(15)61-33-62-88(16)63-34-64-89(17)65-66-156-171(151,152)170-172(153,154)169-121-100(128-91(19)136)107(143)115(97(72-134)162-121)164-120-99(127-90(18)135)106(142)116(96(71-133)161-120)165-124-114(150)117(105(141)98(163-124)73-155-122-112(148)108(144)101(137)92(67-129)157-122)166-125-119(111(147)104(140)94(69-131)159-125)168-126-118(110(146)103(139)95(70-132)160-126)167-123-113(149)109(145)102(138)93(68-130)158-123/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,89,92-126,129-134,137-150H,20-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64-73H2,1-19H3,(H,127,135)(H,128,136)(H,151,152)(H,153,154)/b75-37+,76-39+,77-41+,78-43+,79-45+,80-47+,81-49+,82-51+,83-53+,84-55+,85-57+,86-59+,87-61+,88-63+/t89?,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108+,109+,110+,111+,112+,113+,114+,115-,116-,117+,118+,119+,120+,121+,122+,123-,124+,125-,126-/m1/s1 3D Structure for #<Metabolite:0x00007fdb50604c48> | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Formula | C126H210N2O42P2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2486.9513 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2485.383341878 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | {[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3S,4S,5R,6R)-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-dihydroxy-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)-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-dihydroxy-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]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/C126H210N2O42P2/c1-74(2)35-20-36-75(3)37-21-38-76(4)39-22-40-77(5)41-23-42-78(6)43-24-44-79(7)45-25-46-80(8)47-26-48-81(9)49-27-50-82(10)51-28-52-83(11)53-29-54-84(12)55-30-56-85(13)57-31-58-86(14)59-32-60-87(15)61-33-62-88(16)63-34-64-89(17)65-66-156-171(151,152)170-172(153,154)169-121-100(128-91(19)136)107(143)115(97(72-134)162-121)164-120-99(127-90(18)135)106(142)116(96(71-133)161-120)165-124-114(150)117(105(141)98(163-124)73-155-122-112(148)108(144)101(137)92(67-129)157-122)166-125-119(111(147)104(140)94(69-131)159-125)168-126-118(110(146)103(139)95(70-132)160-126)167-123-113(149)109(145)102(138)93(68-130)158-123/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,89,92-126,129-134,137-150H,20-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64-73H2,1-19H3,(H,127,135)(H,128,136)(H,151,152)(H,153,154)/b75-37+,76-39+,77-41+,78-43+,79-45+,80-47+,81-49+,82-51+,83-53+,84-55+,85-57+,86-59+,87-61+,88-63+/t89?,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108+,109+,110+,111+,112+,113+,114+,115-,116-,117+,118+,119+,120+,121+,122+,123-,124+,125-,126-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | WMSWZXXUBKPOOZ-CPZBINJNSA-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 | HMDB0012121 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB028785 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 35032405 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 53481373 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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