Showing metabocard for (Mannosyl)2-(N-acetylglucosaminyl)2-diphosphodolichol (MMDBc0047825)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected and Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-11-19 15:44:33 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2024-04-30 20:31:31 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite ID | MMDBc0047825 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | (Mannosyl)2-(N-acetylglucosaminyl)2-diphosphodolichol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (Mannosyl)2-(N-acetylglucosaminyl)2-diphosphodolichol (Man2GlcNAc2-Dol) is an isoprene-based lipid where an oligosaccharide moiety Man2GlcNAc2 is linked to dolichol lipid via a pyrophosphate linkage. Man2GlcNAc2-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)2-(N-acetylglucosaminyl)2-diphosphodolichol is formed from Mannosyl-(N-acetylglucosaminyl)2-diphosphodolichol via reaction with Dolichyl β-D-mannosyl phosphate. In the next step, one more mannose residue is added to Man2GlcNAc2-Dol via reaction with Dolichyl β-D-mannosyl phosphate. (Adapted from Human Cyc). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for #<Metabolite:0x00007fdb70363a78>Mrv0541 02241203402D 139142 0 0 1 0 999 V2000 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 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 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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 122130 1 0 0 0 0 132115 2 0 0 0 0 133132 1 0 0 0 0 134133 1 0 0 0 0 135115 1 0 0 0 0 127134 1 0 0 0 0 136121 2 0 0 0 0 137136 1 0 0 0 0 138137 1 0 0 0 0 139121 1 0 0 0 0 25138 1 0 0 0 0 M END 3D MOL for #<Metabolite:0x00007fdb70363a78>HMDB0012118
RDKit 3D
(Mannosyl)2-(N-acetylglucosaminyl)2-diphosphodolichol
319322 0 0 0 0 0 0 0 0999 V2000
-5.5493 -7.3050 -0.5615 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1733 -7.7608 -1.9265 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.1494 -6.3960 -5.1498 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3903 -5.8128 -5.1856 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3067 -4.4618 -5.0208 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2166 -3.8048 -4.0679 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2919 -4.4228 -2.6910 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3570 -3.8202 -1.9815 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0081 -2.4600 -4.0117 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9484 -1.9388 -4.7139 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7323 -2.1191 -4.1002 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9821 -0.7523 -3.5276 P 0 0 0 0 0 5 0 0 0 0 0 0
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-3.8699 0.0780 -2.3571 O 0 0 0 0 0 0 0 0 0 0 0 0
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5.2877 0.6927 0.9836 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8470 0.9616 1.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1109 0.6137 2.3147 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4251 -0.1122 3.3488 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7646 -0.7579 3.4455 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.1459 0.3382 4.2965 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.1870 -0.4507 5.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.4539 0.7050 2.8036 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3646 0.7947 1.6427 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.1746 4.4287 -0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.6599 7.4384 1.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.5078 5.7262 2.3807 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7194 5.0977 1.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6470 4.1971 1.6668 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.5311 4.0888 3.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.3587 4.4694 3.3585 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9762 7.0406 3.0371 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.0398 6.1805 7.1725 C 0 0 0 0 0 0 0 0 0 0 0 0
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114296 1 6
116297 1 6
118298 1 6
119299 1 0
119300 1 0
120301 1 0
121302 1 1
122303 1 0
123304 1 6
125305 1 6
127306 1 6
128307 1 0
128308 1 0
129309 1 0
130310 1 6
131311 1 0
132312 1 1
133313 1 0
134314 1 1
135315 1 0
136316 1 6
137317 1 0
138318 1 1
139319 1 0
M END
3D SDF for #<Metabolite:0x00007fdb70363a78>
Mrv0541 02241203402D
139142 0 0 1 0 999 V2000
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
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 1 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
20 19 1 0 0 0 0
17 21 1 6 0 0 0
18 22 1 1 0 0 0
16 23 1 1 0 0 0
14 10 1 6 0 0 0
25 24 2 0 0 0 0
26 25 1 0 0 0 0
28 27 1 0 0 0 0
29 27 1 0 0 0 0
30 28 1 0 0 0 0
31 29 1 0 0 0 0
32 30 1 0 0 0 0
32 31 1 0 0 0 0
27 33 1 1 0 0 0
35 34 1 0 0 0 0
36 34 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
39 38 1 0 0 0 0
39 33 1 6 0 0 0
31 40 1 1 0 0 0
41 40 1 0 0 0 0
32 12 1 6 0 0 0
30 42 1 1 0 0 0
28 43 1 6 0 0 0
37 44 1 1 0 0 0
35 45 1 6 0 0 0
34 46 1 1 0 0 0
38 47 1 1 0 0 0
48 47 1 0 0 0 0
49 43 1 0 0 0 0
50 49 1 0 0 0 0
51 49 2 0 0 0 0
52 45 1 0 0 0 0
53 52 1 0 0 0 0
54 52 2 0 0 0 0
56 55 2 0 0 0 0
57 55 1 0 0 0 0
58 55 1 0 0 0 0
46 55 1 0 0 0 0
60 59 2 0 0 0 0
61 59 1 0 0 0 0
62 59 1 0 0 0 0
58 59 1 0 0 0 0
63 62 1 0 0 0 0
64 63 1 0 0 0 0
65 64 1 0 0 0 0
66 65 1 0 0 0 0
67 65 1 0 0 0 0
68 67 1 0 0 0 0
24 68 1 0 0 0 0
70 69 2 0 0 0 0
71 70 1 0 0 0 0
72 71 1 0 0 0 0
73 69 1 0 0 0 0
74 72 1 0 0 0 0
76 75 2 0 0 0 0
77 76 1 0 0 0 0
78 77 1 0 0 0 0
79 75 1 0 0 0 0
69 78 1 0 0 0 0
75 80 1 0 0 0 0
81 74 2 0 0 0 0
82 81 1 0 0 0 0
83 82 1 0 0 0 0
84 74 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
91 89 1 0 0 0 0
93 92 2 0 0 0 0
94 93 1 0 0 0 0
95 94 1 0 0 0 0
96 92 1 0 0 0 0
86 95 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
92100 1 0 0 0 0
102 85 2 0 0 0 0
103102 1 0 0 0 0
104103 1 0 0 0 0
105 85 1 0 0 0 0
97104 1 0 0 0 0
106 91 2 0 0 0 0
107106 1 0 0 0 0
108107 1 0 0 0 0
109 91 1 0 0 0 0
110108 1 0 0 0 0
111110 2 0 0 0 0
112111 1 0 0 0 0
113112 1 0 0 0 0
114110 1 0 0 0 0
115113 1 0 0 0 0
117116 2 0 0 0 0
118117 1 0 0 0 0
119118 1 0 0 0 0
120116 1 0 0 0 0
121119 1 0 0 0 0
123122 2 0 0 0 0
124123 1 0 0 0 0
125124 1 0 0 0 0
126122 1 0 0 0 0
116125 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
122130 1 0 0 0 0
132115 2 0 0 0 0
133132 1 0 0 0 0
134133 1 0 0 0 0
135115 1 0 0 0 0
127134 1 0 0 0 0
136121 2 0 0 0 0
137136 1 0 0 0 0
138137 1 0 0 0 0
139121 1 0 0 0 0
25138 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0047825
> <DATABASE_NAME>
MIME
> <SMILES>
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@H](O)[C@@H](NC(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]2O)[C@@H](O)[C@@H](O)[C@@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C108H180N2O27P2/c1-71(2)35-20-36-72(3)37-21-38-73(4)39-22-40-74(5)41-23-42-75(6)43-24-44-76(7)45-25-46-77(8)47-26-48-78(9)49-27-50-79(10)51-28-52-80(11)53-29-54-81(12)55-30-56-82(13)57-31-58-83(14)59-32-60-84(15)61-33-62-85(16)63-34-64-86(17)65-66-128-138(124,125)137-139(126,127)136-106-94(110-88(19)116)98(120)102(92(70-114)132-106)133-105-93(109-87(18)115)97(119)103(91(69-113)131-105)134-108-101(123)104(96(118)90(68-112)130-108)135-107-100(122)99(121)95(117)89(67-111)129-107/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,86,89-108,111-114,117-123H,20-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64-70H2,1-19H3,(H,109,115)(H,110,116)(H,124,125)(H,126,127)/b72-37+,73-39+,74-41+,75-43+,76-45+,77-47+,78-49+,79-51+,80-53+,81-55+,82-57+,83-59+,84-61+,85-63+/t86?,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99+,100+,101+,102-,103-,104+,105+,106+,107-,108+/m1/s1
> <INCHI_KEY>
ZTJFEYPCTFISRM-FSEKKYFOSA-N
> <FORMULA>
C108H180N2O27P2
> <MOLECULAR_WEIGHT>
2000.5295
> <EXACT_MASS>
1999.224871588
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_AVERAGE_POLARIZABILITY>
233.49992856370574
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <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-6-(hydroxymethyl)-4-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}[({[(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>
7.24
> <JCHEM_LOGP>
17.518111906
> <ALOGPS_LOGS>
-5.81
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.1717817368305297
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7444953207779372
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6552454516207007
> <JCHEM_POLAR_SURFACE_AREA>
447.63
> <JCHEM_REFRACTIVITY>
557.0552000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
65
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.07e-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-6-(hydroxymethyl)-4-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy({[(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:0x00007fdb70363a78>HMDB0012118
RDKit 3D
(Mannosyl)2-(N-acetylglucosaminyl)2-diphosphodolichol
319322 0 0 0 0 0 0 0 0999 V2000
-5.5493 -7.3050 -0.5615 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1733 -7.7608 -1.9265 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6713 -8.8441 -2.3228 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2888 -7.0148 -2.7573 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8969 -7.4081 -4.0783 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1494 -6.3960 -5.1498 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3903 -5.8128 -5.1856 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3067 -4.4618 -5.0208 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2166 -3.8048 -4.0679 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2919 -4.4228 -2.6910 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3570 -3.8202 -1.9815 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0081 -2.4600 -4.0117 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9484 -1.9388 -4.7139 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7323 -2.1191 -4.1002 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9821 -0.7523 -3.5276 P 0 0 0 0 0 5 0 0 0 0 0 0
-2.7709 0.2269 -4.6852 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8699 0.0780 -2.3571 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4604 -1.1726 -2.9490 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4103 -1.5703 -1.3354 P 0 0 0 0 0 5 0 0 0 0 0 0
-2.5626 -1.0233 -0.5306 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0116 -0.8719 -0.6890 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2826 -3.2338 -1.0926 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5304 -3.5656 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4540 -5.0658 0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3437 -5.5081 1.3560 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4275 -6.9922 1.5033 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.9539 -1.6366 -4.5628 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2547 -6.0656 -7.2957 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9031 -4.4579 -6.2683 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9483 -7.1801 -3.2772 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1406 -9.2285 -2.8641 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
9 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 2 0
15 17 1 0
15 18 1 0
18 19 1 0
19 20 2 0
19 21 1 0
19 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
25 27 1 0
27 28 1 0
28 29 1 0
29 30 2 0
30 31 1 0
30 32 1 0
32 33 1 0
33 34 1 0
34 35 2 0
35 36 1 0
35 37 1 0
37 38 1 0
38 39 1 0
39 40 2 0
40 41 1 0
40 42 1 0
42 43 1 0
43 44 1 0
44 45 2 0
45 46 1 0
45 47 1 0
47 48 1 0
48 49 1 0
49 50 2 0
50 51 1 0
50 52 1 0
52 53 1 0
53 54 1 0
54 55 2 0
55 56 1 0
55 57 1 0
57 58 1 0
58 59 1 0
59 60 2 0
60 61 1 0
60 62 1 0
62 63 1 0
63 64 1 0
64 65 2 0
65 66 1 0
65 67 1 0
67 68 1 0
68 69 1 0
69 70 2 0
70 71 1 0
70 72 1 0
72 73 1 0
73 74 1 0
74 75 2 0
75 76 1 0
75 77 1 0
77 78 1 0
78 79 1 0
79 80 2 0
80 81 1 0
80 82 1 0
82 83 1 0
83 84 1 0
84 85 2 0
85 86 1 0
85 87 1 0
87 88 1 0
88 89 1 0
89 90 2 0
90 91 1 0
90 92 1 0
92 93 1 0
93 94 1 0
94 95 2 0
95 96 1 0
95 97 1 0
97 98 1 0
98 99 1 0
99100 2 3
100101 1 0
100102 1 0
13103 1 0
103104 1 0
104105 1 0
105106 1 0
105107 2 0
103108 1 0
108109 1 0
6110 1 0
110111 1 0
111112 1 0
112113 1 0
111114 1 0
114115 1 0
115116 1 0
116117 1 0
117118 1 0
118119 1 0
119120 1 0
118121 1 0
121122 1 0
121123 1 0
123124 1 0
124125 1 0
125126 1 0
126127 1 0
127128 1 0
128129 1 0
127130 1 0
130131 1 0
130132 1 0
132133 1 0
132134 1 0
134135 1 0
123136 1 0
136137 1 0
114138 1 0
138139 1 0
138 5 1 0
108 8 1 0
136116 1 0
134125 1 0
1140 1 0
1141 1 0
1142 1 0
4143 1 0
5144 1 6
6145 1 1
8146 1 1
9147 1 6
10148 1 0
10149 1 0
11150 1 0
13151 1 6
17152 1 0
21153 1 0
23154 1 0
23155 1 0
24156 1 0
24157 1 0
25158 1 0
26159 1 0
26160 1 0
26161 1 0
27162 1 0
27163 1 0
28164 1 0
28165 1 0
29166 1 0
31167 1 0
31168 1 0
31169 1 0
32170 1 0
32171 1 0
33172 1 0
33173 1 0
34174 1 0
36175 1 0
36176 1 0
36177 1 0
37178 1 0
37179 1 0
38180 1 0
38181 1 0
39182 1 0
41183 1 0
41184 1 0
41185 1 0
42186 1 0
42187 1 0
43188 1 0
43189 1 0
44190 1 0
46191 1 0
46192 1 0
46193 1 0
47194 1 0
47195 1 0
48196 1 0
48197 1 0
49198 1 0
51199 1 0
51200 1 0
51201 1 0
52202 1 0
52203 1 0
53204 1 0
53205 1 0
54206 1 0
56207 1 0
56208 1 0
56209 1 0
57210 1 0
57211 1 0
58212 1 0
58213 1 0
59214 1 0
61215 1 0
61216 1 0
61217 1 0
62218 1 0
62219 1 0
63220 1 0
63221 1 0
64222 1 0
66223 1 0
66224 1 0
66225 1 0
67226 1 0
67227 1 0
68228 1 0
68229 1 0
69230 1 0
71231 1 0
71232 1 0
71233 1 0
72234 1 0
72235 1 0
73236 1 0
73237 1 0
74238 1 0
76239 1 0
76240 1 0
76241 1 0
77242 1 0
77243 1 0
78244 1 0
78245 1 0
79246 1 0
81247 1 0
81248 1 0
81249 1 0
82250 1 0
82251 1 0
83252 1 0
83253 1 0
84254 1 0
86255 1 0
86256 1 0
86257 1 0
87258 1 0
87259 1 0
88260 1 0
88261 1 0
89262 1 0
91263 1 0
91264 1 0
91265 1 0
92266 1 0
92267 1 0
93268 1 0
93269 1 0
94270 1 0
96271 1 0
96272 1 0
96273 1 0
97274 1 0
97275 1 0
98276 1 0
98277 1 0
99278 1 0
101279 1 0
101280 1 0
101281 1 0
102282 1 0
102283 1 0
102284 1 0
103285 1 6
104286 1 0
106287 1 0
106288 1 0
106289 1 0
108290 1 6
109291 1 0
111292 1 6
112293 1 0
112294 1 0
113295 1 0
114296 1 6
116297 1 6
118298 1 6
119299 1 0
119300 1 0
120301 1 0
121302 1 1
122303 1 0
123304 1 6
125305 1 6
127306 1 6
128307 1 0
128308 1 0
129309 1 0
130310 1 6
131311 1 0
132312 1 1
133313 1 0
134314 1 1
135315 1 0
136316 1 6
137317 1 0
138318 1 1
139319 1 0
M END
PDB for #<Metabolite:0x00007fdb70363a78>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 26.053 -21.848 0.000 0.00 0.00 O+0 HETATM 2 O UNK 0 28.723 -23.383 0.000 0.00 0.00 O+0 HETATM 3 C UNK 0 30.058 -24.150 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 27.391 -24.155 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 30.061 -25.690 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 27.394 -25.695 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 28.729 -26.463 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 26.056 -23.388 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 26.061 -26.467 0.000 0.00 0.00 O+0 HETATM 10 O UNK 0 28.732 -28.003 0.000 0.00 0.00 O+0 HETATM 11 O UNK 0 31.396 -26.458 0.000 0.00 0.00 O+0 HETATM 12 O UNK 0 31.391 -23.378 0.000 0.00 0.00 O+0 HETATM 13 O UNK 0 26.064 -28.010 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 27.400 -28.776 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 24.732 -28.783 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 27.404 -30.316 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 24.736 -30.323 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 26.072 -31.090 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 23.397 -28.016 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 23.393 -26.476 0.000 0.00 0.00 O+0 HETATM 21 O UNK 0 23.405 -31.096 0.000 0.00 0.00 O+0 HETATM 22 O UNK 0 26.076 -32.630 0.000 0.00 0.00 O+0 HETATM 23 O UNK 0 28.739 -31.083 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 49.554 -14.969 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 50.863 -14.157 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 50.813 -12.618 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 36.000 -23.064 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 35.322 -24.447 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 35.141 -21.786 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 33.786 -24.552 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 33.605 -21.890 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 32.927 -23.273 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 37.536 -22.960 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 42.245 -22.700 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 41.567 -24.082 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 41.388 -21.421 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 40.030 -24.185 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 39.851 -21.524 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 39.172 -22.906 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 32.746 -20.612 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 33.424 -19.229 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 33.108 -25.935 0.000 0.00 0.00 O+0 HETATM 43 N UNK 0 36.181 -25.725 0.000 0.00 0.00 N+0 HETATM 44 O UNK 0 39.351 -25.568 0.000 0.00 0.00 O+0 HETATM 45 N UNK 0 42.424 -25.361 0.000 0.00 0.00 N+0 HETATM 46 O UNK 0 43.692 -22.654 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 38.994 -20.245 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 39.672 -18.863 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 35.503 -27.108 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 36.362 -28.387 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 33.967 -27.213 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 41.745 -26.744 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 42.603 -28.023 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 40.209 -26.847 0.000 0.00 0.00 O+0 HETATM 55 P UNK 0 44.419 -21.296 0.000 0.00 0.00 P+0 HETATM 56 O UNK 0 45.777 -22.023 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 45.146 -19.939 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 43.061 -20.569 0.000 0.00 0.00 O+0 HETATM 59 P UNK 0 43.012 -19.030 0.000 0.00 0.00 P+0 HETATM 60 O UNK 0 41.473 -19.079 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 44.551 -18.981 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 42.963 -17.491 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 44.271 -16.679 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 44.222 -15.139 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 45.531 -14.327 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 45.482 -12.788 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 46.888 -15.054 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 48.197 -14.242 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 120.054 -9.463 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 118.776 -10.322 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 117.393 -9.644 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 116.114 -10.502 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 119.950 -7.927 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 114.732 -9.824 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 125.377 -9.102 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 124.098 -9.961 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 122.715 -9.283 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 121.437 -10.141 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 125.272 -7.566 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 126.759 -9.780 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 113.453 -10.683 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 112.071 -10.005 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 110.792 -10.863 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 114.628 -8.288 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 109.409 -10.185 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 93.442 -11.269 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 92.163 -12.127 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 90.781 -11.449 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 89.502 -12.307 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 93.338 -9.732 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 88.120 -11.630 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 98.764 -10.907 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 97.486 -11.766 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 96.103 -11.088 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 94.825 -11.946 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 98.660 -9.371 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 104.087 -10.546 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 102.808 -11.405 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 101.426 -10.727 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 100.147 -11.585 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 103.982 -9.010 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 108.131 -11.044 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 106.748 -10.366 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 105.469 -11.224 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 109.305 -8.649 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 86.841 -12.488 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 85.458 -11.810 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 84.180 -12.669 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 88.015 -10.093 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 82.797 -11.991 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 81.519 -12.849 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 80.136 -12.171 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 78.857 -13.030 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 82.693 -10.454 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 77.475 -12.352 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 61.507 -13.435 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 60.229 -14.293 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 58.846 -13.615 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 57.568 -14.474 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 61.403 -11.898 0.000 0.00 0.00 C+0 HETATM 121 C UNK 0 56.185 -13.796 0.000 0.00 0.00 C+0 HETATM 122 C UNK 0 66.830 -13.074 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 65.551 -13.932 0.000 0.00 0.00 C+0 HETATM 124 C UNK 0 64.169 -13.254 0.000 0.00 0.00 C+0 HETATM 125 C UNK 0 62.890 -14.113 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 66.726 -11.537 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 72.152 -12.713 0.000 0.00 0.00 C+0 HETATM 128 C UNK 0 70.874 -13.571 0.000 0.00 0.00 C+0 HETATM 129 C UNK 0 69.491 -12.893 0.000 0.00 0.00 C+0 HETATM 130 C UNK 0 68.213 -13.752 0.000 0.00 0.00 C+0 HETATM 131 C UNK 0 72.048 -11.176 0.000 0.00 0.00 C+0 HETATM 132 C UNK 0 76.196 -13.210 0.000 0.00 0.00 C+0 HETATM 133 C UNK 0 74.813 -12.532 0.000 0.00 0.00 C+0 HETATM 134 C UNK 0 73.535 -13.391 0.000 0.00 0.00 C+0 HETATM 135 C UNK 0 77.371 -10.815 0.000 0.00 0.00 C+0 HETATM 136 C UNK 0 54.907 -14.654 0.000 0.00 0.00 C+0 HETATM 137 C UNK 0 53.524 -13.976 0.000 0.00 0.00 C+0 HETATM 138 C UNK 0 52.245 -14.835 0.000 0.00 0.00 C+0 HETATM 139 C UNK 0 56.081 -12.259 0.000 0.00 0.00 C+0 CONECT 1 8 CONECT 2 3 4 CONECT 3 2 5 12 CONECT 4 2 6 8 CONECT 5 3 7 11 CONECT 6 4 7 9 CONECT 7 5 6 10 CONECT 8 4 1 CONECT 9 6 CONECT 10 7 14 CONECT 11 5 CONECT 12 3 32 CONECT 13 14 15 CONECT 14 13 16 10 CONECT 15 13 17 19 CONECT 16 14 18 23 CONECT 17 15 18 21 CONECT 18 16 17 22 CONECT 19 15 20 CONECT 20 19 CONECT 21 17 CONECT 22 18 CONECT 23 16 CONECT 24 25 68 CONECT 25 24 26 138 CONECT 26 25 CONECT 27 28 29 33 CONECT 28 27 30 43 CONECT 29 27 31 CONECT 30 28 32 42 CONECT 31 29 32 40 CONECT 32 30 31 12 CONECT 33 27 39 CONECT 34 35 36 46 CONECT 35 34 37 45 CONECT 36 34 38 CONECT 37 35 39 44 CONECT 38 36 39 47 CONECT 39 37 38 33 CONECT 40 31 41 CONECT 41 40 CONECT 42 30 CONECT 43 28 49 CONECT 44 37 CONECT 45 35 52 CONECT 46 34 55 CONECT 47 38 48 CONECT 48 47 CONECT 49 43 50 51 CONECT 50 49 CONECT 51 49 CONECT 52 45 53 54 CONECT 53 52 CONECT 54 52 CONECT 55 56 57 58 46 CONECT 56 55 CONECT 57 55 CONECT 58 55 59 CONECT 59 60 61 62 58 CONECT 60 59 CONECT 61 59 CONECT 62 59 63 CONECT 63 62 64 CONECT 64 63 65 CONECT 65 64 66 67 CONECT 66 65 CONECT 67 65 68 CONECT 68 67 24 CONECT 69 70 73 78 CONECT 70 69 71 CONECT 71 70 72 CONECT 72 71 74 CONECT 73 69 CONECT 74 72 81 84 CONECT 75 76 79 80 CONECT 76 75 77 CONECT 77 76 78 CONECT 78 77 69 CONECT 79 75 CONECT 80 75 CONECT 81 74 82 CONECT 82 81 83 CONECT 83 82 85 CONECT 84 74 CONECT 85 83 102 105 CONECT 86 87 90 95 CONECT 87 86 88 CONECT 88 87 89 CONECT 89 88 91 CONECT 90 86 CONECT 91 89 106 109 CONECT 92 93 96 100 CONECT 93 92 94 CONECT 94 93 95 CONECT 95 94 86 CONECT 96 92 CONECT 97 98 101 104 CONECT 98 97 99 CONECT 99 98 100 CONECT 100 99 92 CONECT 101 97 CONECT 102 85 103 CONECT 103 102 104 CONECT 104 103 97 CONECT 105 85 CONECT 106 91 107 CONECT 107 106 108 CONECT 108 107 110 CONECT 109 91 CONECT 110 108 111 114 CONECT 111 110 112 CONECT 112 111 113 CONECT 113 112 115 CONECT 114 110 CONECT 115 113 132 135 CONECT 116 117 120 125 CONECT 117 116 118 CONECT 118 117 119 CONECT 119 118 121 CONECT 120 116 CONECT 121 119 136 139 CONECT 122 123 126 130 CONECT 123 122 124 CONECT 124 123 125 CONECT 125 124 116 CONECT 126 122 CONECT 127 128 131 134 CONECT 128 127 129 CONECT 129 128 130 CONECT 130 129 122 CONECT 131 127 CONECT 132 115 133 CONECT 133 132 134 CONECT 134 133 127 CONECT 135 115 CONECT 136 121 137 CONECT 137 136 138 CONECT 138 137 25 CONECT 139 121 MASTER 0 0 0 0 0 0 0 0 139 0 284 0 END 3D PDB for #<Metabolite:0x00007fdb70363a78>COMPND HMDB0012118 HETATM 1 C1 UNL 1 -5.549 -7.305 -0.561 1.00 0.00 C HETATM 2 C2 UNL 1 -5.173 -7.761 -1.926 1.00 0.00 C HETATM 3 O1 UNL 1 -5.671 -8.844 -2.323 1.00 0.00 O HETATM 4 N1 UNL 1 -4.289 -7.015 -2.757 1.00 0.00 N HETATM 5 C3 UNL 1 -3.897 -7.408 -4.078 1.00 0.00 C HETATM 6 C4 UNL 1 -4.149 -6.396 -5.150 1.00 0.00 C HETATM 7 O2 UNL 1 -5.390 -5.813 -5.186 1.00 0.00 O HETATM 8 C5 UNL 1 -5.307 -4.462 -5.021 1.00 0.00 C HETATM 9 C6 UNL 1 -6.217 -3.805 -4.068 1.00 0.00 C HETATM 10 C7 UNL 1 -6.292 -4.423 -2.691 1.00 0.00 C HETATM 11 O3 UNL 1 -7.357 -3.820 -1.981 1.00 0.00 O HETATM 12 O4 UNL 1 -6.008 -2.460 -4.012 1.00 0.00 O HETATM 13 C8 UNL 1 -4.948 -1.939 -4.714 1.00 0.00 C HETATM 14 O5 UNL 1 -3.732 -2.119 -4.100 1.00 0.00 O HETATM 15 P1 UNL 1 -2.982 -0.752 -3.528 1.00 0.00 P HETATM 16 O6 UNL 1 -2.771 0.227 -4.685 1.00 0.00 O HETATM 17 O7 UNL 1 -3.870 0.078 -2.357 1.00 0.00 O HETATM 18 O8 UNL 1 -1.460 -1.173 -2.949 1.00 0.00 O HETATM 19 P2 UNL 1 -1.410 -1.570 -1.335 1.00 0.00 P HETATM 20 O9 UNL 1 -2.563 -1.023 -0.531 1.00 0.00 O HETATM 21 O10 UNL 1 0.012 -0.872 -0.689 1.00 0.00 O HETATM 22 O11 UNL 1 -1.283 -3.234 -1.093 1.00 0.00 O HETATM 23 C9 UNL 1 -0.530 -3.566 0.033 1.00 0.00 C HETATM 24 C10 UNL 1 -0.454 -5.066 0.178 1.00 0.00 C HETATM 25 C11 UNL 1 0.344 -5.508 1.356 1.00 0.00 C HETATM 26 C12 UNL 1 0.428 -6.992 1.503 1.00 0.00 C HETATM 27 C13 UNL 1 1.706 -4.896 1.469 1.00 0.00 C HETATM 28 C14 UNL 1 2.559 -5.212 0.240 1.00 0.00 C HETATM 29 C15 UNL 1 3.909 -4.602 0.344 1.00 0.00 C HETATM 30 C16 UNL 1 5.049 -5.246 0.236 1.00 0.00 C HETATM 31 C17 UNL 1 5.064 -6.702 -0.011 1.00 0.00 C HETATM 32 C18 UNL 1 6.369 -4.521 0.368 1.00 0.00 C HETATM 33 C19 UNL 1 7.142 -4.634 -0.940 1.00 0.00 C HETATM 34 C20 UNL 1 8.427 -3.906 -0.799 1.00 0.00 C HETATM 35 C21 UNL 1 8.673 -2.766 -1.454 1.00 0.00 C HETATM 36 C22 UNL 1 7.576 -2.275 -2.330 1.00 0.00 C HETATM 37 C23 UNL 1 9.951 -2.022 -1.403 1.00 0.00 C HETATM 38 C24 UNL 1 9.896 -0.696 -0.744 1.00 0.00 C HETATM 39 C25 UNL 1 8.951 0.311 -1.243 1.00 0.00 C HETATM 40 C26 UNL 1 9.371 1.504 -1.609 1.00 0.00 C HETATM 41 C27 UNL 1 10.870 1.787 -1.504 1.00 0.00 C HETATM 42 C28 UNL 1 8.523 2.615 -2.019 1.00 0.00 C HETATM 43 C29 UNL 1 7.058 2.401 -1.998 1.00 0.00 C HETATM 44 C30 UNL 1 6.576 2.024 -0.644 1.00 0.00 C HETATM 45 C31 UNL 1 5.668 1.103 -0.429 1.00 0.00 C HETATM 46 C32 UNL 1 5.045 0.375 -1.540 1.00 0.00 C HETATM 47 C33 UNL 1 5.288 0.693 0.984 1.00 0.00 C HETATM 48 C34 UNL 1 3.847 0.962 1.130 1.00 0.00 C HETATM 49 C35 UNL 1 3.111 0.614 2.315 1.00 0.00 C HETATM 50 C36 UNL 1 3.425 -0.112 3.349 1.00 0.00 C HETATM 51 C37 UNL 1 4.765 -0.758 3.446 1.00 0.00 C HETATM 52 C38 UNL 1 2.446 -0.356 4.486 1.00 0.00 C HETATM 53 C39 UNL 1 1.146 0.338 4.296 1.00 0.00 C HETATM 54 C40 UNL 1 0.185 0.063 5.382 1.00 0.00 C HETATM 55 C41 UNL 1 -1.036 -0.369 5.138 1.00 0.00 C HETATM 56 C42 UNL 1 -1.474 -0.588 3.727 1.00 0.00 C HETATM 57 C43 UNL 1 -1.988 -0.724 6.215 1.00 0.00 C HETATM 58 C44 UNL 1 -3.216 0.096 6.313 1.00 0.00 C HETATM 59 C45 UNL 1 -4.039 0.178 5.103 1.00 0.00 C HETATM 60 C46 UNL 1 -5.187 -0.451 5.001 1.00 0.00 C HETATM 61 C47 UNL 1 -5.726 -1.303 6.124 1.00 0.00 C HETATM 62 C48 UNL 1 -6.038 -0.297 3.810 1.00 0.00 C HETATM 63 C49 UNL 1 -5.454 0.705 2.804 1.00 0.00 C HETATM 64 C50 UNL 1 -6.365 0.795 1.643 1.00 0.00 C HETATM 65 C51 UNL 1 -7.116 1.896 1.465 1.00 0.00 C HETATM 66 C52 UNL 1 -6.948 2.956 2.485 1.00 0.00 C HETATM 67 C53 UNL 1 -8.065 1.990 0.353 1.00 0.00 C HETATM 68 C54 UNL 1 -7.966 3.105 -0.614 1.00 0.00 C HETATM 69 C55 UNL 1 -8.175 4.429 -0.046 1.00 0.00 C HETATM 70 C56 UNL 1 -7.498 5.544 -0.336 1.00 0.00 C HETATM 71 C57 UNL 1 -6.420 5.522 -1.326 1.00 0.00 C HETATM 72 C58 UNL 1 -7.821 6.771 0.431 1.00 0.00 C HETATM 73 C59 UNL 1 -6.660 7.438 1.087 1.00 0.00 C HETATM 74 C60 UNL 1 -5.820 6.512 1.895 1.00 0.00 C HETATM 75 C61 UNL 1 -4.501 6.618 1.724 1.00 0.00 C HETATM 76 C62 UNL 1 -3.972 7.651 0.759 1.00 0.00 C HETATM 77 C63 UNL 1 -3.508 5.726 2.381 1.00 0.00 C HETATM 78 C64 UNL 1 -2.719 5.098 1.220 1.00 0.00 C HETATM 79 C65 UNL 1 -1.647 4.197 1.667 1.00 0.00 C HETATM 80 C66 UNL 1 -0.352 4.514 1.520 1.00 0.00 C HETATM 81 C67 UNL 1 -0.022 5.815 0.893 1.00 0.00 C HETATM 82 C68 UNL 1 0.735 3.582 1.905 1.00 0.00 C HETATM 83 C69 UNL 1 1.531 4.089 3.047 1.00 0.00 C HETATM 84 C70 UNL 1 2.158 5.390 2.984 1.00 0.00 C HETATM 85 C71 UNL 1 3.477 5.626 3.125 1.00 0.00 C HETATM 86 C72 UNL 1 4.359 4.469 3.359 1.00 0.00 C HETATM 87 C73 UNL 1 3.976 7.041 3.037 1.00 0.00 C HETATM 88 C74 UNL 1 4.541 7.324 4.450 1.00 0.00 C HETATM 89 C75 UNL 1 3.350 7.138 5.341 1.00 0.00 C HETATM 90 C76 UNL 1 3.302 6.334 6.364 1.00 0.00 C HETATM 91 C77 UNL 1 4.480 5.511 6.742 1.00 0.00 C HETATM 92 C78 UNL 1 2.040 6.180 7.172 1.00 0.00 C HETATM 93 C79 UNL 1 0.942 7.056 6.648 1.00 0.00 C HETATM 94 C80 UNL 1 -0.323 6.892 7.375 1.00 0.00 C HETATM 95 C81 UNL 1 -0.850 7.892 8.065 1.00 0.00 C HETATM 96 C82 UNL 1 -0.218 9.219 8.158 1.00 0.00 C HETATM 97 C83 UNL 1 -2.171 7.678 8.762 1.00 0.00 C HETATM 98 C84 UNL 1 -2.713 6.296 8.520 1.00 0.00 C HETATM 99 C85 UNL 1 -4.008 6.158 9.231 1.00 0.00 C HETATM 100 C86 UNL 1 -4.218 5.207 10.157 1.00 0.00 C HETATM 101 C87 UNL 1 -3.117 4.271 10.475 1.00 0.00 C HETATM 102 C88 UNL 1 -5.549 5.145 10.814 1.00 0.00 C HETATM 103 C89 UNL 1 -4.880 -2.377 -6.141 1.00 0.00 C HETATM 104 N2 UNL 1 -5.334 -1.406 -7.105 1.00 0.00 N HETATM 105 C90 UNL 1 -4.494 -0.881 -8.122 1.00 0.00 C HETATM 106 C91 UNL 1 -4.879 0.098 -9.141 1.00 0.00 C HETATM 107 O12 UNL 1 -3.292 -1.317 -8.133 1.00 0.00 O HETATM 108 C92 UNL 1 -5.558 -3.722 -6.355 1.00 0.00 C HETATM 109 O13 UNL 1 -5.119 -4.414 -7.440 1.00 0.00 O HETATM 110 O14 UNL 1 -3.967 -7.060 -6.366 1.00 0.00 O HETATM 111 C93 UNL 1 -2.650 -7.344 -6.631 1.00 0.00 C HETATM 112 C94 UNL 1 -2.573 -8.675 -7.391 1.00 0.00 C HETATM 113 O15 UNL 1 -3.098 -9.720 -6.677 1.00 0.00 O HETATM 114 C95 UNL 1 -1.759 -7.338 -5.447 1.00 0.00 C HETATM 115 O16 UNL 1 -1.051 -6.175 -5.243 1.00 0.00 O HETATM 116 C96 UNL 1 0.315 -6.299 -5.346 1.00 0.00 C HETATM 117 O17 UNL 1 0.997 -5.957 -4.198 1.00 0.00 O HETATM 118 C97 UNL 1 2.364 -6.204 -4.478 1.00 0.00 C HETATM 119 C98 UNL 1 3.177 -6.416 -3.248 1.00 0.00 C HETATM 120 O18 UNL 1 2.700 -7.515 -2.509 1.00 0.00 O HETATM 121 C99 UNL 1 2.927 -5.045 -5.281 1.00 0.00 C HETATM 122 O19 UNL 1 3.831 -5.566 -6.197 1.00 0.00 O HETATM 123 CA0 UNL 1 1.807 -4.391 -6.075 1.00 0.00 C HETATM 124 O20 UNL 1 1.187 -3.471 -5.245 1.00 0.00 O HETATM 125 CA1 UNL 1 1.243 -2.161 -5.734 1.00 0.00 C HETATM 126 O21 UNL 1 0.011 -1.651 -6.034 1.00 0.00 O HETATM 127 CA2 UNL 1 0.099 -0.489 -6.754 1.00 0.00 C HETATM 128 CA3 UNL 1 0.358 -0.712 -8.236 1.00 0.00 C HETATM 129 O22 UNL 1 0.433 0.503 -8.918 1.00 0.00 O HETATM 130 CA4 UNL 1 1.158 0.448 -6.251 1.00 0.00 C HETATM 131 O23 UNL 1 0.629 1.736 -6.225 1.00 0.00 O HETATM 132 CA5 UNL 1 1.501 0.091 -4.818 1.00 0.00 C HETATM 133 O24 UNL 1 2.430 0.993 -4.303 1.00 0.00 O HETATM 134 CA6 UNL 1 2.049 -1.312 -4.802 1.00 0.00 C HETATM 135 O25 UNL 1 3.376 -1.233 -5.248 1.00 0.00 O HETATM 136 CA7 UNL 1 0.802 -5.443 -6.475 1.00 0.00 C HETATM 137 O26 UNL 1 -0.301 -4.731 -6.988 1.00 0.00 O HETATM 138 CA8 UNL 1 -2.410 -7.730 -4.146 1.00 0.00 C HETATM 139 O27 UNL 1 -2.227 -9.089 -3.852 1.00 0.00 O HETATM 140 H1 UNL 1 -5.608 -8.099 0.182 1.00 0.00 H HETATM 141 H2 UNL 1 -6.578 -6.832 -0.613 1.00 0.00 H HETATM 142 H3 UNL 1 -4.880 -6.490 -0.182 1.00 0.00 H HETATM 143 H4 UNL 1 -3.901 -6.120 -2.367 1.00 0.00 H HETATM 144 H5 UNL 1 -4.444 -8.357 -4.332 1.00 0.00 H HETATM 145 H6 UNL 1 -3.345 -5.611 -5.011 1.00 0.00 H HETATM 146 H7 UNL 1 -4.232 -4.228 -4.757 1.00 0.00 H HETATM 147 H8 UNL 1 -7.286 -3.916 -4.467 1.00 0.00 H HETATM 148 H9 UNL 1 -6.630 -5.467 -2.844 1.00 0.00 H HETATM 149 H10 UNL 1 -5.410 -4.287 -2.074 1.00 0.00 H HETATM 150 H11 UNL 1 -8.035 -3.581 -2.653 1.00 0.00 H HETATM 151 H12 UNL 1 -5.138 -0.822 -4.725 1.00 0.00 H HETATM 152 H13 UNL 1 -4.781 -0.306 -2.355 1.00 0.00 H HETATM 153 H14 UNL 1 -0.173 -0.025 -0.229 1.00 0.00 H HETATM 154 H15 UNL 1 -1.018 -3.180 0.963 1.00 0.00 H HETATM 155 H16 UNL 1 0.472 -3.154 -0.038 1.00 0.00 H HETATM 156 H17 UNL 1 -1.519 -5.397 0.365 1.00 0.00 H HETATM 157 H18 UNL 1 -0.178 -5.566 -0.775 1.00 0.00 H HETATM 158 H19 UNL 1 -0.223 -5.144 2.266 1.00 0.00 H HETATM 159 H20 UNL 1 -0.464 -7.371 2.059 1.00 0.00 H HETATM 160 H21 UNL 1 0.426 -7.522 0.537 1.00 0.00 H HETATM 161 H22 UNL 1 1.293 -7.239 2.152 1.00 0.00 H HETATM 162 H23 UNL 1 2.223 -5.416 2.329 1.00 0.00 H HETATM 163 H24 UNL 1 1.706 -3.833 1.696 1.00 0.00 H HETATM 164 H25 UNL 1 2.648 -6.294 0.085 1.00 0.00 H HETATM 165 H26 UNL 1 2.084 -4.802 -0.683 1.00 0.00 H HETATM 166 H27 UNL 1 3.915 -3.509 0.528 1.00 0.00 H HETATM 167 H28 UNL 1 4.333 -7.266 0.636 1.00 0.00 H HETATM 168 H29 UNL 1 6.061 -7.137 0.311 1.00 0.00 H HETATM 169 H30 UNL 1 4.988 -6.982 -1.076 1.00 0.00 H HETATM 170 H31 UNL 1 6.205 -3.468 0.619 1.00 0.00 H HETATM 171 H32 UNL 1 6.992 -4.971 1.164 1.00 0.00 H HETATM 172 H33 UNL 1 7.372 -5.705 -1.155 1.00 0.00 H HETATM 173 H34 UNL 1 6.480 -4.288 -1.724 1.00 0.00 H HETATM 174 H35 UNL 1 9.213 -4.280 -0.160 1.00 0.00 H HETATM 175 H36 UNL 1 7.263 -3.089 -3.061 1.00 0.00 H HETATM 176 H37 UNL 1 6.739 -1.951 -1.731 1.00 0.00 H HETATM 177 H38 UNL 1 7.893 -1.454 -3.012 1.00 0.00 H HETATM 178 H39 UNL 1 10.420 -1.939 -2.429 1.00 0.00 H HETATM 179 H40 UNL 1 10.679 -2.664 -0.829 1.00 0.00 H HETATM 180 H41 UNL 1 10.939 -0.261 -0.834 1.00 0.00 H HETATM 181 H42 UNL 1 9.770 -0.829 0.386 1.00 0.00 H HETATM 182 H43 UNL 1 7.895 0.106 -1.341 1.00 0.00 H HETATM 183 H44 UNL 1 11.377 1.123 -2.223 1.00 0.00 H HETATM 184 H45 UNL 1 11.053 2.815 -1.841 1.00 0.00 H HETATM 185 H46 UNL 1 11.213 1.708 -0.475 1.00 0.00 H HETATM 186 H47 UNL 1 8.721 3.514 -1.332 1.00 0.00 H HETATM 187 H48 UNL 1 8.861 3.017 -3.033 1.00 0.00 H HETATM 188 H49 UNL 1 6.508 3.327 -2.329 1.00 0.00 H HETATM 189 H50 UNL 1 6.818 1.651 -2.784 1.00 0.00 H HETATM 190 H51 UNL 1 7.001 2.546 0.206 1.00 0.00 H HETATM 191 H52 UNL 1 4.536 -0.559 -1.169 1.00 0.00 H HETATM 192 H53 UNL 1 5.716 0.066 -2.339 1.00 0.00 H HETATM 193 H54 UNL 1 4.240 0.985 -2.033 1.00 0.00 H HETATM 194 H55 UNL 1 5.836 1.400 1.680 1.00 0.00 H HETATM 195 H56 UNL 1 5.637 -0.331 1.144 1.00 0.00 H HETATM 196 H57 UNL 1 3.721 2.085 0.929 1.00 0.00 H HETATM 197 H58 UNL 1 3.340 0.541 0.190 1.00 0.00 H HETATM 198 H59 UNL 1 2.062 1.043 2.392 1.00 0.00 H HETATM 199 H60 UNL 1 4.880 -1.638 2.816 1.00 0.00 H HETATM 200 H61 UNL 1 4.855 -1.168 4.521 1.00 0.00 H HETATM 201 H62 UNL 1 5.555 -0.008 3.426 1.00 0.00 H HETATM 202 H63 UNL 1 2.913 -0.067 5.455 1.00 0.00 H HETATM 203 H64 UNL 1 2.249 -1.447 4.508 1.00 0.00 H HETATM 204 H65 UNL 1 0.686 0.034 3.349 1.00 0.00 H HETATM 205 H66 UNL 1 1.343 1.440 4.260 1.00 0.00 H HETATM 206 H67 UNL 1 0.437 0.202 6.443 1.00 0.00 H HETATM 207 H68 UNL 1 -2.456 -1.119 3.691 1.00 0.00 H HETATM 208 H69 UNL 1 -0.774 -1.300 3.229 1.00 0.00 H HETATM 209 H70 UNL 1 -1.578 0.371 3.210 1.00 0.00 H HETATM 210 H71 UNL 1 -1.417 -0.755 7.193 1.00 0.00 H HETATM 211 H72 UNL 1 -2.282 -1.792 6.034 1.00 0.00 H HETATM 212 H73 UNL 1 -2.943 1.118 6.699 1.00 0.00 H HETATM 213 H74 UNL 1 -3.869 -0.369 7.117 1.00 0.00 H HETATM 214 H75 UNL 1 -3.668 0.795 4.282 1.00 0.00 H HETATM 215 H76 UNL 1 -4.866 -1.974 6.417 1.00 0.00 H HETATM 216 H77 UNL 1 -6.556 -1.897 5.733 1.00 0.00 H HETATM 217 H78 UNL 1 -5.998 -0.692 6.990 1.00 0.00 H HETATM 218 H79 UNL 1 -7.073 0.026 4.074 1.00 0.00 H HETATM 219 H80 UNL 1 -6.061 -1.272 3.258 1.00 0.00 H HETATM 220 H81 UNL 1 -4.486 0.285 2.414 1.00 0.00 H HETATM 221 H82 UNL 1 -5.216 1.639 3.299 1.00 0.00 H HETATM 222 H83 UNL 1 -6.453 0.009 0.921 1.00 0.00 H HETATM 223 H84 UNL 1 -6.992 2.531 3.526 1.00 0.00 H HETATM 224 H85 UNL 1 -7.748 3.692 2.417 1.00 0.00 H HETATM 225 H86 UNL 1 -5.918 3.396 2.385 1.00 0.00 H HETATM 226 H87 UNL 1 -8.019 1.030 -0.253 1.00 0.00 H HETATM 227 H88 UNL 1 -9.142 2.017 0.749 1.00 0.00 H HETATM 228 H89 UNL 1 -6.989 3.063 -1.190 1.00 0.00 H HETATM 229 H90 UNL 1 -8.765 2.967 -1.410 1.00 0.00 H HETATM 230 H91 UNL 1 -9.011 4.506 0.697 1.00 0.00 H HETATM 231 H92 UNL 1 -6.621 4.805 -2.167 1.00 0.00 H HETATM 232 H93 UNL 1 -5.421 5.304 -0.875 1.00 0.00 H HETATM 233 H94 UNL 1 -6.288 6.526 -1.812 1.00 0.00 H HETATM 234 H95 UNL 1 -8.292 7.522 -0.247 1.00 0.00 H HETATM 235 H96 UNL 1 -8.592 6.566 1.210 1.00 0.00 H HETATM 236 H97 UNL 1 -7.080 8.212 1.773 1.00 0.00 H HETATM 237 H98 UNL 1 -6.083 7.943 0.295 1.00 0.00 H HETATM 238 H99 UNL 1 -6.205 5.786 2.586 1.00 0.00 H HETATM 239 HA0 UNL 1 -4.411 8.649 1.033 1.00 0.00 H HETATM 240 HA1 UNL 1 -4.245 7.364 -0.261 1.00 0.00 H HETATM 241 HA2 UNL 1 -2.865 7.772 0.903 1.00 0.00 H HETATM 242 HA3 UNL 1 -4.022 4.935 2.942 1.00 0.00 H HETATM 243 HA4 UNL 1 -2.814 6.286 3.024 1.00 0.00 H HETATM 244 HA5 UNL 1 -3.490 4.474 0.676 1.00 0.00 H HETATM 245 HA6 UNL 1 -2.422 5.868 0.519 1.00 0.00 H HETATM 246 HA7 UNL 1 -1.888 3.261 2.119 1.00 0.00 H HETATM 247 HA8 UNL 1 -0.566 5.815 -0.100 1.00 0.00 H HETATM 248 HA9 UNL 1 1.068 5.832 0.631 1.00 0.00 H HETATM 249 HB0 UNL 1 -0.369 6.676 1.454 1.00 0.00 H HETATM 250 HB1 UNL 1 0.301 2.570 2.172 1.00 0.00 H HETATM 251 HB2 UNL 1 1.373 3.361 1.001 1.00 0.00 H HETATM 252 HB3 UNL 1 0.863 4.006 3.963 1.00 0.00 H HETATM 253 HB4 UNL 1 2.310 3.290 3.262 1.00 0.00 H HETATM 254 HB5 UNL 1 1.534 6.287 2.833 1.00 0.00 H HETATM 255 HB6 UNL 1 4.547 3.945 2.390 1.00 0.00 H HETATM 256 HB7 UNL 1 4.018 3.802 4.145 1.00 0.00 H HETATM 257 HB8 UNL 1 5.376 4.851 3.660 1.00 0.00 H HETATM 258 HB9 UNL 1 4.780 7.041 2.296 1.00 0.00 H HETATM 259 HC0 UNL 1 3.126 7.699 2.824 1.00 0.00 H HETATM 260 HC1 UNL 1 4.950 8.329 4.502 1.00 0.00 H HETATM 261 HC2 UNL 1 5.309 6.589 4.678 1.00 0.00 H HETATM 262 HC3 UNL 1 2.452 7.734 5.103 1.00 0.00 H HETATM 263 HC4 UNL 1 4.478 4.501 6.340 1.00 0.00 H HETATM 264 HC5 UNL 1 5.441 6.049 6.578 1.00 0.00 H HETATM 265 HC6 UNL 1 4.447 5.393 7.873 1.00 0.00 H HETATM 266 HC7 UNL 1 2.311 6.387 8.223 1.00 0.00 H HETATM 267 HC8 UNL 1 1.730 5.110 7.116 1.00 0.00 H HETATM 268 HC9 UNL 1 0.756 6.748 5.593 1.00 0.00 H HETATM 269 HD0 UNL 1 1.258 8.131 6.676 1.00 0.00 H HETATM 270 HD1 UNL 1 -0.821 5.910 7.332 1.00 0.00 H HETATM 271 HD2 UNL 1 -0.647 9.758 9.025 1.00 0.00 H HETATM 272 HD3 UNL 1 -0.386 9.858 7.269 1.00 0.00 H HETATM 273 HD4 UNL 1 0.872 9.138 8.366 1.00 0.00 H HETATM 274 HD5 UNL 1 -2.903 8.401 8.335 1.00 0.00 H HETATM 275 HD6 UNL 1 -2.063 7.865 9.845 1.00 0.00 H HETATM 276 HD7 UNL 1 -2.004 5.554 8.937 1.00 0.00 H HETATM 277 HD8 UNL 1 -2.839 6.120 7.431 1.00 0.00 H HETATM 278 HD9 UNL 1 -4.789 6.857 8.977 1.00 0.00 H HETATM 279 HE0 UNL 1 -2.799 3.784 9.521 1.00 0.00 H HETATM 280 HE1 UNL 1 -2.256 4.849 10.825 1.00 0.00 H HETATM 281 HE2 UNL 1 -3.460 3.511 11.206 1.00 0.00 H HETATM 282 HE3 UNL 1 -6.338 5.612 10.186 1.00 0.00 H HETATM 283 HE4 UNL 1 -5.498 5.590 11.825 1.00 0.00 H HETATM 284 HE5 UNL 1 -5.820 4.061 10.874 1.00 0.00 H HETATM 285 HE6 UNL 1 -3.798 -2.577 -6.382 1.00 0.00 H HETATM 286 HE7 UNL 1 -6.317 -1.065 -7.070 1.00 0.00 H HETATM 287 HE8 UNL 1 -4.755 -0.409 -10.150 1.00 0.00 H HETATM 288 HE9 UNL 1 -5.928 0.428 -9.006 1.00 0.00 H HETATM 289 HF0 UNL 1 -4.147 0.932 -9.142 1.00 0.00 H HETATM 290 HF1 UNL 1 -6.642 -3.560 -6.415 1.00 0.00 H HETATM 291 HF2 UNL 1 -4.156 -4.555 -7.496 1.00 0.00 H HETATM 292 HF3 UNL 1 -2.293 -6.583 -7.363 1.00 0.00 H HETATM 293 HF4 UNL 1 -3.108 -8.560 -8.378 1.00 0.00 H HETATM 294 HF5 UNL 1 -1.526 -8.925 -7.654 1.00 0.00 H HETATM 295 HF6 UNL 1 -2.404 -10.339 -6.317 1.00 0.00 H HETATM 296 HF7 UNL 1 -0.976 -8.133 -5.651 1.00 0.00 H HETATM 297 HF8 UNL 1 0.617 -7.356 -5.598 1.00 0.00 H HETATM 298 HF9 UNL 1 2.397 -7.100 -5.123 1.00 0.00 H HETATM 299 HG0 UNL 1 3.289 -5.512 -2.626 1.00 0.00 H HETATM 300 HG1 UNL 1 4.210 -6.720 -3.552 1.00 0.00 H HETATM 301 HG2 UNL 1 3.059 -8.377 -2.850 1.00 0.00 H HETATM 302 HG3 UNL 1 3.423 -4.315 -4.627 1.00 0.00 H HETATM 303 HG4 UNL 1 4.128 -4.787 -6.762 1.00 0.00 H HETATM 304 HG5 UNL 1 2.215 -3.901 -6.991 1.00 0.00 H HETATM 305 HG6 UNL 1 1.813 -2.242 -6.698 1.00 0.00 H HETATM 306 HG7 UNL 1 -0.888 0.046 -6.682 1.00 0.00 H HETATM 307 HG8 UNL 1 1.357 -1.179 -8.346 1.00 0.00 H HETATM 308 HG9 UNL 1 -0.453 -1.306 -8.689 1.00 0.00 H HETATM 309 HH0 UNL 1 -0.336 1.087 -8.727 1.00 0.00 H HETATM 310 HH1 UNL 1 2.044 0.491 -6.897 1.00 0.00 H HETATM 311 HH2 UNL 1 0.830 2.206 -5.391 1.00 0.00 H HETATM 312 HH3 UNL 1 0.602 0.157 -4.173 1.00 0.00 H HETATM 313 HH4 UNL 1 2.011 1.612 -3.662 1.00 0.00 H HETATM 314 HH5 UNL 1 1.991 -1.749 -3.781 1.00 0.00 H HETATM 315 HH6 UNL 1 3.954 -1.637 -4.563 1.00 0.00 H HETATM 316 HH7 UNL 1 1.255 -6.066 -7.296 1.00 0.00 H HETATM 317 HH8 UNL 1 -0.903 -4.458 -6.268 1.00 0.00 H HETATM 318 HH9 UNL 1 -1.948 -7.180 -3.277 1.00 0.00 H HETATM 319 HI0 UNL 1 -2.141 -9.229 -2.864 1.00 0.00 H CONECT 1 2 140 141 142 CONECT 2 3 3 4 CONECT 4 5 143 CONECT 5 6 138 144 CONECT 6 7 110 145 CONECT 7 8 CONECT 8 9 108 146 CONECT 9 10 12 147 CONECT 10 11 148 149 CONECT 11 150 CONECT 12 13 CONECT 13 14 103 151 CONECT 14 15 CONECT 15 16 16 17 18 CONECT 17 152 CONECT 18 19 CONECT 19 20 20 21 22 CONECT 21 153 CONECT 22 23 CONECT 23 24 154 155 CONECT 24 25 156 157 CONECT 25 26 27 158 CONECT 26 159 160 161 CONECT 27 28 162 163 CONECT 28 29 164 165 CONECT 29 30 30 166 CONECT 30 31 32 CONECT 31 167 168 169 CONECT 32 33 170 171 CONECT 33 34 172 173 CONECT 34 35 35 174 CONECT 35 36 37 CONECT 36 175 176 177 CONECT 37 38 178 179 CONECT 38 39 180 181 CONECT 39 40 40 182 CONECT 40 41 42 CONECT 41 183 184 185 CONECT 42 43 186 187 CONECT 43 44 188 189 CONECT 44 45 45 190 CONECT 45 46 47 CONECT 46 191 192 193 CONECT 47 48 194 195 CONECT 48 49 196 197 CONECT 49 50 50 198 CONECT 50 51 52 CONECT 51 199 200 201 CONECT 52 53 202 203 CONECT 53 54 204 205 CONECT 54 55 55 206 CONECT 55 56 57 CONECT 56 207 208 209 CONECT 57 58 210 211 CONECT 58 59 212 213 CONECT 59 60 60 214 CONECT 60 61 62 CONECT 61 215 216 217 CONECT 62 63 218 219 CONECT 63 64 220 221 CONECT 64 65 65 222 CONECT 65 66 67 CONECT 66 223 224 225 CONECT 67 68 226 227 CONECT 68 69 228 229 CONECT 69 70 70 230 CONECT 70 71 72 CONECT 71 231 232 233 CONECT 72 73 234 235 CONECT 73 74 236 237 CONECT 74 75 75 238 CONECT 75 76 77 CONECT 76 239 240 241 CONECT 77 78 242 243 CONECT 78 79 244 245 CONECT 79 80 80 246 CONECT 80 81 82 CONECT 81 247 248 249 CONECT 82 83 250 251 CONECT 83 84 252 253 CONECT 84 85 85 254 CONECT 85 86 87 CONECT 86 255 256 257 CONECT 87 88 258 259 CONECT 88 89 260 261 CONECT 89 90 90 262 CONECT 90 91 92 CONECT 91 263 264 265 CONECT 92 93 266 267 CONECT 93 94 268 269 CONECT 94 95 95 270 CONECT 95 96 97 CONECT 96 271 272 273 CONECT 97 98 274 275 CONECT 98 99 276 277 CONECT 99 100 100 278 CONECT 100 101 102 CONECT 101 279 280 281 CONECT 102 282 283 284 CONECT 103 104 108 285 CONECT 104 105 286 CONECT 105 106 107 107 CONECT 106 287 288 289 CONECT 108 109 290 CONECT 109 291 CONECT 110 111 CONECT 111 112 114 292 CONECT 112 113 293 294 CONECT 113 295 CONECT 114 115 138 296 CONECT 115 116 CONECT 116 117 136 297 CONECT 117 118 CONECT 118 119 121 298 CONECT 119 120 299 300 CONECT 120 301 CONECT 121 122 123 302 CONECT 122 303 CONECT 123 124 136 304 CONECT 124 125 CONECT 125 126 134 305 CONECT 126 127 CONECT 127 128 130 306 CONECT 128 129 307 308 CONECT 129 309 CONECT 130 131 132 310 CONECT 131 311 CONECT 132 133 134 312 CONECT 133 313 CONECT 134 135 314 CONECT 135 315 CONECT 136 137 316 CONECT 137 317 CONECT 138 139 318 CONECT 139 319 END SMILES for #<Metabolite:0x00007fdb70363a78>OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@H](O)[C@@H](NC(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]2O)[C@@H](O)[C@@H](O)[C@@H]1O INCHI for #<Metabolite:0x00007fdb70363a78>InChI=1S/C108H180N2O27P2/c1-71(2)35-20-36-72(3)37-21-38-73(4)39-22-40-74(5)41-23-42-75(6)43-24-44-76(7)45-25-46-77(8)47-26-48-78(9)49-27-50-79(10)51-28-52-80(11)53-29-54-81(12)55-30-56-82(13)57-31-58-83(14)59-32-60-84(15)61-33-62-85(16)63-34-64-86(17)65-66-128-138(124,125)137-139(126,127)136-106-94(110-88(19)116)98(120)102(92(70-114)132-106)133-105-93(109-87(18)115)97(119)103(91(69-113)131-105)134-108-101(123)104(96(118)90(68-112)130-108)135-107-100(122)99(121)95(117)89(67-111)129-107/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,86,89-108,111-114,117-123H,20-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64-70H2,1-19H3,(H,109,115)(H,110,116)(H,124,125)(H,126,127)/b72-37+,73-39+,74-41+,75-43+,76-45+,77-47+,78-49+,79-51+,80-53+,81-55+,82-57+,83-59+,84-61+,85-63+/t86?,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99+,100+,101+,102-,103-,104+,105+,106+,107-,108+/m1/s1 3D Structure for #<Metabolite:0x00007fdb70363a78> | 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| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Formula | C108H180N2O27P2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2000.5295 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1999.224871588 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | {[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}[({[(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-6-(hydroxymethyl)-4-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy({[(6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E,58E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63-hexadecamethyltetrahexaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62-pentadecaen-1-yl]oxy(hydroxy)phosphoryl}oxy)phosphinic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@H](O)[C@@H](NC(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]2O)[C@@H](O)[C@@H](O)[C@@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C108H180N2O27P2/c1-71(2)35-20-36-72(3)37-21-38-73(4)39-22-40-74(5)41-23-42-75(6)43-24-44-76(7)45-25-46-77(8)47-26-48-78(9)49-27-50-79(10)51-28-52-80(11)53-29-54-81(12)55-30-56-82(13)57-31-58-83(14)59-32-60-84(15)61-33-62-85(16)63-34-64-86(17)65-66-128-138(124,125)137-139(126,127)136-106-94(110-88(19)116)98(120)102(92(70-114)132-106)133-105-93(109-87(18)115)97(119)103(91(69-113)131-105)134-108-101(123)104(96(118)90(68-112)130-108)135-107-100(122)99(121)95(117)89(67-111)129-107/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,86,89-108,111-114,117-123H,20-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64-70H2,1-19H3,(H,109,115)(H,110,116)(H,124,125)(H,126,127)/b72-37+,73-39+,74-41+,75-43+,76-45+,77-47+,78-49+,79-51+,80-53+,81-55+,82-57+,83-59+,84-61+,85-63+/t86?,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99+,100+,101+,102-,103-,104+,105+,106+,107-,108+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ZTJFEYPCTFISRM-FSEKKYFOSA-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 | HMDB0012118 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB028782 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 35032402 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 53481370 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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