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Showing metabocard for OP-1118 (HMDB0060859)
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Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2013-07-04 19:04:00 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2021-09-14 15:44:49 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0060859 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers |
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Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | OP-1118 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | OP-1118 belongs to the class of organic compounds known as acetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group. OP-1118 is an extremely weak basic (essentially neutral) compound (based on its pKa). Fidaxomicin (trade name Dificid, and previously OPT-80 and PAR-101) is the first in a new class of narrow spectrum macrocyclic antibiotic drugs. OP-1118 is a metabolite of fidaxomicin. It is a fermentation product obtained from the actinomycete Dactylosporangium aurantiacum subspecies hamdenesis. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for HMDB0060859 (OP-1118)Mrv0541 07041312032D 67 70 0 0 1 0 999 V2000 9.2881 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 9.4875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8592 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 7.4250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2881 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0013 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7158 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 3.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8579 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 4.5375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8579 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 8.6625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5724 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 9.9000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1447 10.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 11.1375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5737 10.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5703 10.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1006 11.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 11.9625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0026 12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 12.3750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5737 13.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 11.9625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1447 12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 8.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1434 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 1 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 1 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 15 1 6 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 6 0 0 0 18 20 1 0 0 0 0 20 21 1 1 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 24 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 20 36 1 0 0 0 0 36 37 1 6 0 0 0 36 38 1 0 0 0 0 16 38 1 0 0 0 0 38 39 1 6 0 0 0 39 40 1 0 0 0 0 13 41 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 3 52 1 0 0 0 0 52 53 1 6 0 0 0 54 53 1 1 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 56 59 1 0 0 0 0 59 60 1 6 0 0 0 59 61 1 0 0 0 0 61 62 1 1 0 0 0 61 63 1 0 0 0 0 54 63 1 0 0 0 0 63 64 1 1 0 0 0 44 65 1 6 0 0 0 65 66 1 0 0 0 0 65 67 1 6 0 0 0 M END 3D MOL for HMDB0060859 (OP-1118)HMDB0060859 RDKit 3D OP-1118 135138 0 0 0 0 0 0 0 0999 V2000 10.6302 -0.9790 2.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7203 -1.4577 0.6951 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6126 -0.6329 -0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9907 -0.8826 -0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5793 -2.1165 1.0633 Cl 0 0 0 0 0 0 0 0 0 0 0 0 13.9198 -0.1930 -0.7555 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2898 -0.4647 -0.6244 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4838 0.7726 -1.6146 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6623 1.6772 -2.5642 Cl 0 0 0 0 0 0 0 0 0 0 0 0 12.1178 1.0363 -1.7358 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7726 2.0211 -2.6218 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1585 0.3419 -1.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7371 0.6658 -1.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2669 1.5682 -1.8575 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8115 -0.0190 -0.3794 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4100 0.2325 -0.4043 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5925 -0.9263 -0.8186 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3218 -0.9283 -2.2030 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2923 -1.0267 -0.1257 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2995 -1.5714 -0.9802 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8541 -2.8071 -0.5476 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7685 0.1613 0.5779 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6299 0.6476 -0.0844 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6205 0.6168 0.8598 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3427 1.1913 0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2871 1.6347 -0.9363 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2101 2.2127 -1.6753 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8687 1.7548 -2.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3792 0.3455 -2.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8017 0.3212 -2.7397 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5969 1.3235 -2.1198 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4841 -0.9754 -2.7278 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8477 -1.4582 -4.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8459 -1.7701 -1.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6621 -1.6046 -0.2581 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9121 -2.8537 0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5166 -3.0230 1.5511 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0039 -1.3881 0.3443 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0523 -1.6732 -0.5129 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9114 -0.6757 -0.8510 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.1249 -1.0534 -0.3089 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1584 -0.1891 -0.4613 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7747 0.2180 0.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2817 -0.9511 -1.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8534 1.0098 -1.2887 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.2061 1.9957 -0.5200 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0302 0.7539 -2.5049 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.8566 0.5473 -3.5993 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1612 -0.4792 -2.3248 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8359 -1.5985 -2.8064 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2549 -1.7791 1.7325 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4415 -3.2505 2.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4100 -0.9409 2.7631 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3771 0.5023 2.8004 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7132 1.1939 3.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3637 1.3375 2.7032 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9463 1.0586 2.5303 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2688 1.7158 1.3407 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3061 3.2122 1.5319 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6164 3.7401 2.7323 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8301 3.8483 0.3479 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0488 1.1638 1.0821 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2465 1.2054 1.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7190 1.2660 2.5198 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6348 1.2446 0.6820 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9460 0.7694 0.9255 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7891 1.9302 1.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5755 -1.1673 2.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3481 -1.5363 2.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8238 0.1273 2.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2778 -2.4831 0.7569 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7685 -1.7147 0.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5598 -1.1767 0.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9176 2.3549 -2.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2627 1.0715 -1.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1953 -1.8557 -0.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0332 -1.8732 -2.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4002 -1.8411 0.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0836 -3.2075 -1.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6930 -3.5356 -0.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3484 -2.7402 0.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5229 -0.0993 1.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4745 -0.4518 1.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9508 1.2152 1.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2527 1.5718 -1.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3335 3.3342 -1.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5587 2.4553 -2.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6882 -0.1695 -2.9649 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2050 -0.1854 -1.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7077 0.7441 -3.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5634 2.1795 -2.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9546 -1.6984 -4.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4788 -2.3636 -4.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4953 -0.6634 -4.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3685 -2.7350 -1.9745 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0271 -0.7627 -0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9591 -2.8009 -0.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4089 -3.7652 -0.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7049 -4.0449 1.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3727 -2.9394 1.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8825 -2.2186 2.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1371 -0.2446 0.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6695 0.3034 -0.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8601 0.3978 0.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3454 1.1532 1.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7068 -0.6279 1.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2473 -0.8532 -0.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3476 -0.6264 -2.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0192 -2.0263 -1.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8554 1.4425 -1.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8532 2.6225 -0.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3746 1.6180 -2.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5149 1.2870 -3.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2622 -0.3451 -2.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1608 -1.4911 -3.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2423 -3.8841 1.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9430 -3.5119 3.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5388 -3.4309 2.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6138 -1.4846 3.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1369 1.4433 2.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3428 0.6191 3.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5408 2.1721 3.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5525 2.4449 2.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6905 -0.0125 2.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4157 1.4649 3.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0052 1.5605 0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3809 3.5573 1.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2151 4.5119 3.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1656 3.0023 3.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7244 4.3422 2.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3749 3.4901 -0.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8975 -0.0246 1.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3779 2.2618 2.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7190 2.7079 0.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8219 1.5678 1.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 8 10 1 0 10 11 1 0 10 12 2 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 19 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 31 1 0 30 32 1 0 32 33 1 0 32 34 2 0 34 35 1 0 35 36 1 0 36 37 1 0 35 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 42 44 1 0 42 45 1 0 45 46 1 0 45 47 1 0 47 48 1 0 47 49 1 0 49 50 1 0 38 51 1 0 51 52 1 0 51 53 2 0 53 54 1 0 54 55 1 0 54 56 2 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 59 61 1 0 58 62 1 0 62 63 1 0 63 64 2 0 22 65 1 0 65 66 1 0 66 67 1 0 12 3 1 0 66 16 1 0 63 25 1 0 49 40 1 0 1 68 1 0 1 69 1 0 1 70 1 0 2 71 1 0 2 72 1 0 7 73 1 0 11 74 1 0 16 75 1 6 17 76 1 6 18 77 1 0 19 78 1 1 21 79 1 0 21 80 1 0 21 81 1 0 22 82 1 1 24 83 1 0 24 84 1 0 26 85 1 0 27 86 1 0 28 87 1 0 29 88 1 0 29 89 1 0 30 90 1 6 31 91 1 0 33 92 1 0 33 93 1 0 33 94 1 0 34 95 1 0 35 96 1 6 36 97 1 0 36 98 1 0 37 99 1 0 37100 1 0 37101 1 0 38102 1 1 40103 1 1 43104 1 0 43105 1 0 43106 1 0 44107 1 0 44108 1 0 44109 1 0 45110 1 6 46111 1 0 47112 1 6 48113 1 0 49114 1 6 50115 1 0 52116 1 0 52117 1 0 52118 1 0 53119 1 0 55120 1 0 55121 1 0 55122 1 0 56123 1 0 57124 1 0 57125 1 0 58126 1 6 59127 1 1 60128 1 0 60129 1 0 60130 1 0 61131 1 0 66132 1 1 67133 1 0 67134 1 0 67135 1 0 M END 3D SDF for HMDB0060859 (OP-1118)Mrv0541 07041312032D 67 70 0 0 1 0 999 V2000 9.2881 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 9.4875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8592 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 7.4250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2881 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0013 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7158 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 3.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8579 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 4.5375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8579 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 8.6625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5724 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 9.9000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1447 10.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 11.1375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5737 10.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5703 10.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1006 11.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 11.9625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0026 12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 12.3750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5737 13.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 11.9625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1447 12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 8.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1434 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 1 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 1 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 15 1 6 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 6 0 0 0 18 20 1 0 0 0 0 20 21 1 1 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 24 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 20 36 1 0 0 0 0 36 37 1 6 0 0 0 36 38 1 0 0 0 0 16 38 1 0 0 0 0 38 39 1 6 0 0 0 39 40 1 0 0 0 0 13 41 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 3 52 1 0 0 0 0 52 53 1 6 0 0 0 54 53 1 1 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 56 59 1 0 0 0 0 59 60 1 6 0 0 0 59 61 1 0 0 0 0 61 62 1 1 0 0 0 61 63 1 0 0 0 0 54 63 1 0 0 0 0 63 64 1 1 0 0 0 44 65 1 6 0 0 0 65 66 1 0 0 0 0 65 67 1 6 0 0 0 M END > <DATABASE_ID> HMDB0060859 > <DATABASE_NAME> hmdb > <SMILES> CC[C@H]1\C=C(C)\[C@@H](O)C\C=C\C=C(CO[C@@H]2O[C@H](C)[C@@H](OC(=O)C3=C(O)C(Cl)=C(O)C(Cl)=C3CC)[C@H](O)[C@@H]2OC)\C(=O)O[C@@H](C\C=C(/C)\C=C(C)\[C@@H]1O[C@@H]1OC(C)(C)[C@@H](O)[C@H](O)[C@@H]1O)[C@@H](C)O > <INCHI_IDENTIFIER> InChI=1S/C48H68Cl2O17/c1-11-27-20-23(4)30(52)16-14-13-15-28(21-62-47-42(61-10)39(57)41(26(7)63-47)65-45(60)32-29(12-2)33(49)36(54)34(50)35(32)53)44(59)64-31(25(6)51)18-17-22(3)19-24(5)40(27)66-46-38(56)37(55)43(58)48(8,9)67-46/h13-15,17,19-20,25-27,30-31,37-43,46-47,51-58H,11-12,16,18,21H2,1-10H3/b14-13+,22-17+,23-20+,24-19+,28-15+/t25-,26-,27+,30+,31+,37-,38+,39+,40+,41-,42+,43+,46-,47-/m1/s1 > <INCHI_KEY> MWZWKUKATWMWGS-KJJILEKPSA-N > <FORMULA> C48H68Cl2O17 > <MOLECULAR_WEIGHT> 987.949 > <EXACT_MASS> 986.383356164 > <JCHEM_ACCEPTOR_COUNT> 15 > <JCHEM_AVERAGE_POLARIZABILITY> 101.10730157125059 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 8 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R,3S,4S,5S,6R)-6-{[(3E,5E,8S,9E,11S,12R,13E,15E,18S)-11-ethyl-8-hydroxy-18-[(1R)-1-hydroxyethyl]-9,13,15-trimethyl-2-oxo-12-{[(2R,3S,4S,5S)-3,4,5-trihydroxy-6,6-dimethyloxan-2-yl]oxy}-1-oxacyclooctadeca-3,5,9,13,15-pentaen-3-yl]methoxy}-4-hydroxy-5-methoxy-2-methyloxan-3-yl 3,5-dichloro-2-ethyl-4,6-dihydroxybenzoate > <ALOGPS_LOGP> 5.04 > <JCHEM_LOGP> 6.871537161000001 > <ALOGPS_LOGS> -4.71 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 8.551041275338346 > <JCHEM_PKA_STRONGEST_ACIDIC> 5.868526877240638 > <JCHEM_PKA_STRONGEST_BASIC> -1.3779187397863133 > <JCHEM_POLAR_SURFACE_AREA> 260.59 > <JCHEM_REFRACTIVITY> 251.30770000000007 > <JCHEM_ROTATABLE_BOND_COUNT> 12 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.94e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R,3S,4S,5S,6R)-6-{[(3E,5E,8S,9E,11S,12R,13E,15E,18S)-11-ethyl-8-hydroxy-18-[(1R)-1-hydroxyethyl]-9,13,15-trimethyl-2-oxo-12-{[(2R,3S,4S,5S)-3,4,5-trihydroxy-6,6-dimethyloxan-2-yl]oxy}-1-oxacyclooctadeca-3,5,9,13,15-pentaen-3-yl]methoxy}-4-hydroxy-5-methoxy-2-methyloxan-3-yl 3,5-dichloro-2-ethyl-4,6-dihydroxybenzoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0060859 (OP-1118)HMDB0060859 RDKit 3D OP-1118 135138 0 0 0 0 0 0 0 0999 V2000 10.6302 -0.9790 2.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7203 -1.4577 0.6951 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6126 -0.6329 -0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9907 -0.8826 -0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5793 -2.1165 1.0633 Cl 0 0 0 0 0 0 0 0 0 0 0 0 13.9198 -0.1930 -0.7555 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2898 -0.4647 -0.6244 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4838 0.7726 -1.6146 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6623 1.6772 -2.5642 Cl 0 0 0 0 0 0 0 0 0 0 0 0 12.1178 1.0363 -1.7358 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7726 2.0211 -2.6218 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1585 0.3419 -1.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7371 0.6658 -1.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2669 1.5682 -1.8575 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8115 -0.0190 -0.3794 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4100 0.2325 -0.4043 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5925 -0.9263 -0.8186 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3218 -0.9283 -2.2030 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2923 -1.0267 -0.1257 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2995 -1.5714 -0.9802 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8541 -2.8071 -0.5476 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7685 0.1613 0.5779 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6299 0.6476 -0.0844 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6205 0.6168 0.8598 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3427 1.1913 0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2871 1.6347 -0.9363 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2101 2.2127 -1.6753 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8687 1.7548 -2.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3792 0.3455 -2.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8017 0.3212 -2.7397 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5969 1.3235 -2.1198 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4841 -0.9754 -2.7278 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8477 -1.4582 -4.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8459 -1.7701 -1.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6621 -1.6046 -0.2581 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9121 -2.8537 0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5166 -3.0230 1.5511 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0039 -1.3881 0.3443 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0523 -1.6732 -0.5129 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9114 -0.6757 -0.8510 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.1249 -1.0534 -0.3089 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1584 -0.1891 -0.4613 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7747 0.2180 0.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2817 -0.9511 -1.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8534 1.0098 -1.2887 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.2061 1.9957 -0.5200 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0302 0.7539 -2.5049 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.8566 0.5473 -3.5993 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1612 -0.4792 -2.3248 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8359 -1.5985 -2.8064 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2549 -1.7791 1.7325 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4415 -3.2505 2.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4100 -0.9409 2.7631 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3771 0.5023 2.8004 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7132 1.1939 3.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3637 1.3375 2.7032 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9463 1.0586 2.5303 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2688 1.7158 1.3407 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3061 3.2122 1.5319 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6164 3.7401 2.7323 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8301 3.8483 0.3479 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0488 1.1638 1.0821 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2465 1.2054 1.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7190 1.2660 2.5198 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6348 1.2446 0.6820 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9460 0.7694 0.9255 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7891 1.9302 1.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5755 -1.1673 2.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3481 -1.5363 2.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8238 0.1273 2.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2778 -2.4831 0.7569 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7685 -1.7147 0.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5598 -1.1767 0.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9176 2.3549 -2.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2627 1.0715 -1.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1953 -1.8557 -0.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0332 -1.8732 -2.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4002 -1.8411 0.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0836 -3.2075 -1.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6930 -3.5356 -0.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3484 -2.7402 0.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5229 -0.0993 1.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4745 -0.4518 1.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9508 1.2152 1.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2527 1.5718 -1.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3335 3.3342 -1.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5587 2.4553 -2.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6882 -0.1695 -2.9649 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2050 -0.1854 -1.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7077 0.7441 -3.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5634 2.1795 -2.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9546 -1.6984 -4.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4788 -2.3636 -4.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4953 -0.6634 -4.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3685 -2.7350 -1.9745 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0271 -0.7627 -0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9591 -2.8009 -0.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4089 -3.7652 -0.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7049 -4.0449 1.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3727 -2.9394 1.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8825 -2.2186 2.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1371 -0.2446 0.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6695 0.3034 -0.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8601 0.3978 0.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3454 1.1532 1.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7068 -0.6279 1.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2473 -0.8532 -0.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3476 -0.6264 -2.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0192 -2.0263 -1.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8554 1.4425 -1.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8532 2.6225 -0.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3746 1.6180 -2.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5149 1.2870 -3.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2622 -0.3451 -2.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1608 -1.4911 -3.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2423 -3.8841 1.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9430 -3.5119 3.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5388 -3.4309 2.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6138 -1.4846 3.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1369 1.4433 2.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3428 0.6191 3.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5408 2.1721 3.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5525 2.4449 2.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6905 -0.0125 2.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4157 1.4649 3.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0052 1.5605 0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3809 3.5573 1.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2151 4.5119 3.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1656 3.0023 3.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7244 4.3422 2.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3749 3.4901 -0.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8975 -0.0246 1.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3779 2.2618 2.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7190 2.7079 0.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8219 1.5678 1.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 8 10 1 0 10 11 1 0 10 12 2 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 19 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 31 1 0 30 32 1 0 32 33 1 0 32 34 2 0 34 35 1 0 35 36 1 0 36 37 1 0 35 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 42 44 1 0 42 45 1 0 45 46 1 0 45 47 1 0 47 48 1 0 47 49 1 0 49 50 1 0 38 51 1 0 51 52 1 0 51 53 2 0 53 54 1 0 54 55 1 0 54 56 2 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 59 61 1 0 58 62 1 0 62 63 1 0 63 64 2 0 22 65 1 0 65 66 1 0 66 67 1 0 12 3 1 0 66 16 1 0 63 25 1 0 49 40 1 0 1 68 1 0 1 69 1 0 1 70 1 0 2 71 1 0 2 72 1 0 7 73 1 0 11 74 1 0 16 75 1 6 17 76 1 6 18 77 1 0 19 78 1 1 21 79 1 0 21 80 1 0 21 81 1 0 22 82 1 1 24 83 1 0 24 84 1 0 26 85 1 0 27 86 1 0 28 87 1 0 29 88 1 0 29 89 1 0 30 90 1 6 31 91 1 0 33 92 1 0 33 93 1 0 33 94 1 0 34 95 1 0 35 96 1 6 36 97 1 0 36 98 1 0 37 99 1 0 37100 1 0 37101 1 0 38102 1 1 40103 1 1 43104 1 0 43105 1 0 43106 1 0 44107 1 0 44108 1 0 44109 1 0 45110 1 6 46111 1 0 47112 1 6 48113 1 0 49114 1 6 50115 1 0 52116 1 0 52117 1 0 52118 1 0 53119 1 0 55120 1 0 55121 1 0 55122 1 0 56123 1 0 57124 1 0 57125 1 0 58126 1 6 59127 1 1 60128 1 0 60129 1 0 60130 1 0 61131 1 0 66132 1 1 67133 1 0 67134 1 0 67135 1 0 M END PDB for HMDB0060859 (OP-1118)HEADER PROTEIN 04-JUL-13 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-13 0 HETATM 1 C UNK 0 17.338 17.710 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 16.004 18.480 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 14.671 17.710 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 14.671 16.170 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 16.004 15.400 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 17.338 16.170 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 16.004 13.860 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 17.338 13.090 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 14.671 13.090 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 13.337 13.860 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 12.003 13.090 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 10.669 13.860 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 9.336 13.090 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 9.336 11.550 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 8.002 10.780 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 8.002 9.240 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 9.336 8.470 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 9.336 6.930 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 10.669 6.160 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 8.002 6.160 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 8.002 4.620 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 6.668 3.850 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 5.335 4.620 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 6.668 2.310 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 8.002 1.540 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 9.336 2.310 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 8.002 0.000 0.000 0.00 0.00 C+0 HETATM 28 Cl UNK 0 9.336 -0.770 0.000 0.00 0.00 Cl+0 HETATM 29 C UNK 0 6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 6.668 -2.310 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 5.335 0.000 0.000 0.00 0.00 C+0 HETATM 32 Cl UNK 0 4.001 -0.770 0.000 0.00 0.00 Cl+0 HETATM 33 C UNK 0 5.335 1.540 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 4.001 2.310 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 4.001 3.850 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 6.668 6.930 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 5.335 6.160 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 6.668 8.470 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 5.335 9.240 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 5.335 10.780 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 8.002 13.860 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 6.668 13.090 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 8.002 15.400 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 6.668 16.170 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 6.668 17.710 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 8.002 18.480 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 9.336 17.710 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 9.336 16.170 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 10.669 18.480 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 12.003 17.710 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 12.003 16.170 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 13.337 18.480 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 13.337 20.020 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 14.671 20.790 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 16.004 20.020 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 17.338 20.790 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 17.865 19.343 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 18.854 21.057 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 17.338 22.330 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 18.672 23.100 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 16.004 23.100 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 16.004 24.640 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 14.671 22.330 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 13.337 23.100 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 5.335 15.400 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 4.001 16.170 0.000 0.00 0.00 C+0 HETATM 67 O UNK 0 5.335 13.860 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 52 CONECT 4 3 5 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 9 CONECT 8 7 CONECT 9 7 10 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 41 CONECT 14 13 15 CONECT 15 14 16 CONECT 16 15 17 38 CONECT 17 16 18 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 36 CONECT 21 20 22 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 33 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 29 CONECT 28 27 CONECT 29 27 30 31 CONECT 30 29 CONECT 31 29 32 33 CONECT 32 31 CONECT 33 31 24 34 CONECT 34 33 35 CONECT 35 34 CONECT 36 20 37 38 CONECT 37 36 CONECT 38 36 16 39 CONECT 39 38 40 CONECT 40 39 CONECT 41 13 42 43 CONECT 42 41 CONECT 43 41 44 CONECT 44 43 45 65 CONECT 45 44 46 CONECT 46 45 47 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 3 53 CONECT 53 52 54 CONECT 54 53 55 63 CONECT 55 54 56 CONECT 56 55 57 58 59 CONECT 57 56 CONECT 58 56 CONECT 59 56 60 61 CONECT 60 59 CONECT 61 59 62 63 CONECT 62 61 CONECT 63 61 54 64 CONECT 64 63 CONECT 65 44 66 67 CONECT 66 65 CONECT 67 65 MASTER 0 0 0 0 0 0 0 0 67 0 140 0 END 3D PDB for HMDB0060859 (OP-1118)COMPND HMDB0060859 HETATM 1 C1 UNL 1 10.630 -0.979 2.118 1.00 0.00 C HETATM 2 C2 UNL 1 10.720 -1.458 0.695 1.00 0.00 C HETATM 3 C3 UNL 1 11.613 -0.633 -0.140 1.00 0.00 C HETATM 4 C4 UNL 1 12.991 -0.883 -0.032 1.00 0.00 C HETATM 5 CL1 UNL 1 13.579 -2.117 1.063 1.00 0.00 CL HETATM 6 C5 UNL 1 13.920 -0.193 -0.755 1.00 0.00 C HETATM 7 O1 UNL 1 15.290 -0.465 -0.624 1.00 0.00 O HETATM 8 C6 UNL 1 13.484 0.773 -1.615 1.00 0.00 C HETATM 9 CL2 UNL 1 14.662 1.677 -2.564 1.00 0.00 CL HETATM 10 C7 UNL 1 12.118 1.036 -1.736 1.00 0.00 C HETATM 11 O2 UNL 1 11.773 2.021 -2.622 1.00 0.00 O HETATM 12 C8 UNL 1 11.158 0.342 -1.002 1.00 0.00 C HETATM 13 C9 UNL 1 9.737 0.666 -1.113 1.00 0.00 C HETATM 14 O3 UNL 1 9.267 1.568 -1.858 1.00 0.00 O HETATM 15 O4 UNL 1 8.812 -0.019 -0.379 1.00 0.00 O HETATM 16 C10 UNL 1 7.410 0.233 -0.404 1.00 0.00 C HETATM 17 C11 UNL 1 6.593 -0.926 -0.819 1.00 0.00 C HETATM 18 O5 UNL 1 6.322 -0.928 -2.203 1.00 0.00 O HETATM 19 C12 UNL 1 5.292 -1.027 -0.126 1.00 0.00 C HETATM 20 O6 UNL 1 4.300 -1.571 -0.980 1.00 0.00 O HETATM 21 C13 UNL 1 3.854 -2.807 -0.548 1.00 0.00 C HETATM 22 C14 UNL 1 4.769 0.161 0.578 1.00 0.00 C HETATM 23 O7 UNL 1 3.630 0.648 -0.084 1.00 0.00 O HETATM 24 C15 UNL 1 2.620 0.617 0.860 1.00 0.00 C HETATM 25 C16 UNL 1 1.343 1.191 0.299 1.00 0.00 C HETATM 26 C17 UNL 1 1.287 1.635 -0.936 1.00 0.00 C HETATM 27 C18 UNL 1 0.210 2.213 -1.675 1.00 0.00 C HETATM 28 C19 UNL 1 -0.869 1.755 -2.209 1.00 0.00 C HETATM 29 C20 UNL 1 -1.379 0.346 -2.226 1.00 0.00 C HETATM 30 C21 UNL 1 -2.802 0.321 -2.740 1.00 0.00 C HETATM 31 O8 UNL 1 -3.597 1.324 -2.120 1.00 0.00 O HETATM 32 C22 UNL 1 -3.484 -0.975 -2.728 1.00 0.00 C HETATM 33 C23 UNL 1 -3.848 -1.458 -4.151 1.00 0.00 C HETATM 34 C24 UNL 1 -3.846 -1.770 -1.784 1.00 0.00 C HETATM 35 C25 UNL 1 -3.662 -1.605 -0.258 1.00 0.00 C HETATM 36 C26 UNL 1 -2.912 -2.854 0.154 1.00 0.00 C HETATM 37 C27 UNL 1 -2.517 -3.023 1.551 1.00 0.00 C HETATM 38 C28 UNL 1 -5.004 -1.388 0.344 1.00 0.00 C HETATM 39 O9 UNL 1 -6.052 -1.673 -0.513 1.00 0.00 O HETATM 40 C29 UNL 1 -6.911 -0.676 -0.851 1.00 0.00 C HETATM 41 O10 UNL 1 -8.125 -1.053 -0.309 1.00 0.00 O HETATM 42 C30 UNL 1 -9.158 -0.189 -0.461 1.00 0.00 C HETATM 43 C31 UNL 1 -9.775 0.218 0.877 1.00 0.00 C HETATM 44 C32 UNL 1 -10.282 -0.951 -1.183 1.00 0.00 C HETATM 45 C33 UNL 1 -8.853 1.010 -1.289 1.00 0.00 C HETATM 46 O11 UNL 1 -8.206 1.996 -0.520 1.00 0.00 O HETATM 47 C34 UNL 1 -8.030 0.754 -2.505 1.00 0.00 C HETATM 48 O12 UNL 1 -8.857 0.547 -3.599 1.00 0.00 O HETATM 49 C35 UNL 1 -7.161 -0.479 -2.325 1.00 0.00 C HETATM 50 O13 UNL 1 -7.836 -1.598 -2.806 1.00 0.00 O HETATM 51 C36 UNL 1 -5.255 -1.779 1.733 1.00 0.00 C HETATM 52 C37 UNL 1 -5.441 -3.251 2.059 1.00 0.00 C HETATM 53 C38 UNL 1 -5.410 -0.941 2.763 1.00 0.00 C HETATM 54 C39 UNL 1 -5.377 0.502 2.800 1.00 0.00 C HETATM 55 C40 UNL 1 -6.713 1.194 3.079 1.00 0.00 C HETATM 56 C41 UNL 1 -4.364 1.338 2.703 1.00 0.00 C HETATM 57 C42 UNL 1 -2.946 1.059 2.530 1.00 0.00 C HETATM 58 C43 UNL 1 -2.269 1.716 1.341 1.00 0.00 C HETATM 59 C44 UNL 1 -2.306 3.212 1.532 1.00 0.00 C HETATM 60 C45 UNL 1 -1.616 3.740 2.732 1.00 0.00 C HETATM 61 O14 UNL 1 -1.830 3.848 0.348 1.00 0.00 O HETATM 62 O15 UNL 1 -1.049 1.164 1.082 1.00 0.00 O HETATM 63 C46 UNL 1 0.246 1.205 1.297 1.00 0.00 C HETATM 64 O16 UNL 1 0.719 1.266 2.520 1.00 0.00 O HETATM 65 O17 UNL 1 5.635 1.245 0.682 1.00 0.00 O HETATM 66 C47 UNL 1 6.946 0.769 0.926 1.00 0.00 C HETATM 67 C48 UNL 1 7.789 1.930 1.391 1.00 0.00 C HETATM 68 H1 UNL 1 9.576 -1.167 2.459 1.00 0.00 H HETATM 69 H2 UNL 1 11.348 -1.536 2.750 1.00 0.00 H HETATM 70 H3 UNL 1 10.824 0.127 2.166 1.00 0.00 H HETATM 71 H4 UNL 1 11.278 -2.483 0.757 1.00 0.00 H HETATM 72 H5 UNL 1 9.769 -1.715 0.254 1.00 0.00 H HETATM 73 H6 UNL 1 15.560 -1.177 0.015 1.00 0.00 H HETATM 74 H7 UNL 1 10.918 2.355 -2.858 1.00 0.00 H HETATM 75 H8 UNL 1 7.263 1.072 -1.131 1.00 0.00 H HETATM 76 H9 UNL 1 7.195 -1.856 -0.586 1.00 0.00 H HETATM 77 H10 UNL 1 6.033 -1.873 -2.381 1.00 0.00 H HETATM 78 H11 UNL 1 5.400 -1.841 0.670 1.00 0.00 H HETATM 79 H12 UNL 1 3.084 -3.208 -1.234 1.00 0.00 H HETATM 80 H13 UNL 1 4.693 -3.536 -0.393 1.00 0.00 H HETATM 81 H14 UNL 1 3.348 -2.740 0.460 1.00 0.00 H HETATM 82 H15 UNL 1 4.523 -0.099 1.653 1.00 0.00 H HETATM 83 H16 UNL 1 2.474 -0.452 1.119 1.00 0.00 H HETATM 84 H17 UNL 1 2.951 1.215 1.737 1.00 0.00 H HETATM 85 H18 UNL 1 2.253 1.572 -1.528 1.00 0.00 H HETATM 86 H19 UNL 1 0.333 3.334 -1.850 1.00 0.00 H HETATM 87 H20 UNL 1 -1.559 2.455 -2.745 1.00 0.00 H HETATM 88 H21 UNL 1 -0.688 -0.170 -2.965 1.00 0.00 H HETATM 89 H22 UNL 1 -1.205 -0.185 -1.289 1.00 0.00 H HETATM 90 H23 UNL 1 -2.708 0.744 -3.784 1.00 0.00 H HETATM 91 H24 UNL 1 -3.563 2.180 -2.567 1.00 0.00 H HETATM 92 H25 UNL 1 -2.955 -1.698 -4.717 1.00 0.00 H HETATM 93 H26 UNL 1 -4.479 -2.364 -4.103 1.00 0.00 H HETATM 94 H27 UNL 1 -4.495 -0.663 -4.573 1.00 0.00 H HETATM 95 H28 UNL 1 -4.369 -2.735 -1.974 1.00 0.00 H HETATM 96 H29 UNL 1 -3.027 -0.763 -0.016 1.00 0.00 H HETATM 97 H30 UNL 1 -1.959 -2.801 -0.477 1.00 0.00 H HETATM 98 H31 UNL 1 -3.409 -3.765 -0.292 1.00 0.00 H HETATM 99 H32 UNL 1 -2.705 -4.045 1.971 1.00 0.00 H HETATM 100 H33 UNL 1 -1.373 -2.939 1.634 1.00 0.00 H HETATM 101 H34 UNL 1 -2.882 -2.219 2.199 1.00 0.00 H HETATM 102 H35 UNL 1 -5.137 -0.245 0.396 1.00 0.00 H HETATM 103 H36 UNL 1 -6.670 0.303 -0.344 1.00 0.00 H HETATM 104 H37 UNL 1 -10.860 0.398 0.728 1.00 0.00 H HETATM 105 H38 UNL 1 -9.345 1.153 1.272 1.00 0.00 H HETATM 106 H39 UNL 1 -9.707 -0.628 1.619 1.00 0.00 H HETATM 107 H40 UNL 1 -11.247 -0.853 -0.669 1.00 0.00 H HETATM 108 H41 UNL 1 -10.348 -0.626 -2.254 1.00 0.00 H HETATM 109 H42 UNL 1 -10.019 -2.026 -1.141 1.00 0.00 H HETATM 110 H43 UNL 1 -9.855 1.443 -1.603 1.00 0.00 H HETATM 111 H44 UNL 1 -8.853 2.622 -0.148 1.00 0.00 H HETATM 112 H45 UNL 1 -7.375 1.618 -2.744 1.00 0.00 H HETATM 113 H46 UNL 1 -9.515 1.287 -3.699 1.00 0.00 H HETATM 114 H47 UNL 1 -6.262 -0.345 -2.941 1.00 0.00 H HETATM 115 H48 UNL 1 -8.161 -1.491 -3.740 1.00 0.00 H HETATM 116 H49 UNL 1 -5.242 -3.884 1.211 1.00 0.00 H HETATM 117 H50 UNL 1 -4.943 -3.512 3.013 1.00 0.00 H HETATM 118 H51 UNL 1 -6.539 -3.431 2.278 1.00 0.00 H HETATM 119 H52 UNL 1 -5.614 -1.485 3.731 1.00 0.00 H HETATM 120 H53 UNL 1 -7.137 1.443 2.099 1.00 0.00 H HETATM 121 H54 UNL 1 -7.343 0.619 3.748 1.00 0.00 H HETATM 122 H55 UNL 1 -6.541 2.172 3.591 1.00 0.00 H HETATM 123 H56 UNL 1 -4.553 2.445 2.755 1.00 0.00 H HETATM 124 H57 UNL 1 -2.691 -0.013 2.497 1.00 0.00 H HETATM 125 H58 UNL 1 -2.416 1.465 3.448 1.00 0.00 H HETATM 126 H59 UNL 1 -3.005 1.561 0.470 1.00 0.00 H HETATM 127 H60 UNL 1 -3.381 3.557 1.572 1.00 0.00 H HETATM 128 H61 UNL 1 -2.215 4.512 3.286 1.00 0.00 H HETATM 129 H62 UNL 1 -1.166 3.002 3.414 1.00 0.00 H HETATM 130 H63 UNL 1 -0.724 4.342 2.370 1.00 0.00 H HETATM 131 H64 UNL 1 -2.375 3.490 -0.377 1.00 0.00 H HETATM 132 H65 UNL 1 6.898 -0.025 1.696 1.00 0.00 H HETATM 133 H66 UNL 1 7.378 2.262 2.369 1.00 0.00 H HETATM 134 H67 UNL 1 7.719 2.708 0.603 1.00 0.00 H HETATM 135 H68 UNL 1 8.822 1.568 1.538 1.00 0.00 H CONECT 1 2 68 69 70 CONECT 2 3 71 72 CONECT 3 4 4 12 CONECT 4 5 6 CONECT 6 7 8 8 CONECT 7 73 CONECT 8 9 10 CONECT 10 11 12 12 CONECT 11 74 CONECT 12 13 CONECT 13 14 14 15 CONECT 15 16 CONECT 16 17 66 75 CONECT 17 18 19 76 CONECT 18 77 CONECT 19 20 22 78 CONECT 20 21 CONECT 21 79 80 81 CONECT 22 23 65 82 CONECT 23 24 CONECT 24 25 83 84 CONECT 25 26 26 63 CONECT 26 27 85 CONECT 27 28 28 86 CONECT 28 29 87 CONECT 29 30 88 89 CONECT 30 31 32 90 CONECT 31 91 CONECT 32 33 34 34 CONECT 33 92 93 94 CONECT 34 35 95 CONECT 35 36 38 96 CONECT 36 37 97 98 CONECT 37 99 100 101 CONECT 38 39 51 102 CONECT 39 40 CONECT 40 41 49 103 CONECT 41 42 CONECT 42 43 44 45 CONECT 43 104 105 106 CONECT 44 107 108 109 CONECT 45 46 47 110 CONECT 46 111 CONECT 47 48 49 112 CONECT 48 113 CONECT 49 50 114 CONECT 50 115 CONECT 51 52 53 53 CONECT 52 116 117 118 CONECT 53 54 119 CONECT 54 55 56 56 CONECT 55 120 121 122 CONECT 56 57 123 CONECT 57 58 124 125 CONECT 58 59 62 126 CONECT 59 60 61 127 CONECT 60 128 129 130 CONECT 61 131 CONECT 62 63 CONECT 63 64 64 CONECT 65 66 CONECT 66 67 132 CONECT 67 133 134 135 END SMILES for HMDB0060859 (OP-1118)CC[C@H]1\C=C(C)\[C@@H](O)C\C=C\C=C(CO[C@@H]2O[C@H](C)[C@@H](OC(=O)C3=C(O)C(Cl)=C(O)C(Cl)=C3CC)[C@H](O)[C@@H]2OC)\C(=O)O[C@@H](C\C=C(/C)\C=C(C)\[C@@H]1O[C@@H]1OC(C)(C)[C@@H](O)[C@H](O)[C@@H]1O)[C@@H](C)O INCHI for HMDB0060859 (OP-1118)InChI=1S/C48H68Cl2O17/c1-11-27-20-23(4)30(52)16-14-13-15-28(21-62-47-42(61-10)39(57)41(26(7)63-47)65-45(60)32-29(12-2)33(49)36(54)34(50)35(32)53)44(59)64-31(25(6)51)18-17-22(3)19-24(5)40(27)66-46-38(56)37(55)43(58)48(8,9)67-46/h13-15,17,19-20,25-27,30-31,37-43,46-47,51-58H,11-12,16,18,21H2,1-10H3/b14-13+,22-17+,23-20+,24-19+,28-15+/t25-,26-,27+,30+,31+,37-,38+,39+,40+,41-,42+,43+,46-,47-/m1/s1 3D Structure for HMDB0060859 (OP-1118) | 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Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C48H68Cl2O17 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 987.949 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 986.383356164 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R,3S,4S,5S,6R)-6-{[(3E,5E,8S,9E,11S,12R,13E,15E,18S)-11-ethyl-8-hydroxy-18-[(1R)-1-hydroxyethyl]-9,13,15-trimethyl-2-oxo-12-{[(2R,3S,4S,5S)-3,4,5-trihydroxy-6,6-dimethyloxan-2-yl]oxy}-1-oxacyclooctadeca-3,5,9,13,15-pentaen-3-yl]methoxy}-4-hydroxy-5-methoxy-2-methyloxan-3-yl 3,5-dichloro-2-ethyl-4,6-dihydroxybenzoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R,3S,4S,5S,6R)-6-{[(3E,5E,8S,9E,11S,12R,13E,15E,18S)-11-ethyl-8-hydroxy-18-[(1R)-1-hydroxyethyl]-9,13,15-trimethyl-2-oxo-12-{[(2R,3S,4S,5S)-3,4,5-trihydroxy-6,6-dimethyloxan-2-yl]oxy}-1-oxacyclooctadeca-3,5,9,13,15-pentaen-3-yl]methoxy}-4-hydroxy-5-methoxy-2-methyloxan-3-yl 3,5-dichloro-2-ethyl-4,6-dihydroxybenzoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC[C@H]1\C=C(C)\[C@@H](O)C\C=C\C=C(CO[C@@H]2O[C@H](C)[C@@H](OC(=O)C3=C(O)C(Cl)=C(O)C(Cl)=C3CC)[C@H](O)[C@@H]2OC)\C(=O)O[C@@H](C\C=C(/C)\C=C(C)\[C@@H]1O[C@@H]1OC(C)(C)[C@@H](O)[C@H](O)[C@@H]1O)[C@@H](C)O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C48H68Cl2O17/c1-11-27-20-23(4)30(52)16-14-13-15-28(21-62-47-42(61-10)39(57)41(26(7)63-47)65-45(60)32-29(12-2)33(49)36(54)34(50)35(32)53)44(59)64-31(25(6)51)18-17-22(3)19-24(5)40(27)66-46-38(56)37(55)43(58)48(8,9)67-46/h13-15,17,19-20,25-27,30-31,37-43,46-47,51-58H,11-12,16,18,21H2,1-10H3/b14-13+,22-17+,23-20+,24-19+,28-15+/t25-,26-,27+,30+,31+,37-,38+,39+,40+,41-,42+,43+,46-,47-/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | MWZWKUKATWMWGS-KJJILEKPSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as acetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Benzenoids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Benzene and substituted derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Anilides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Acetanilides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Substituents |
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Molecular Framework | Aromatic heteromonocyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Disposition | Biological location
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Process | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Role | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Molecular Properties |
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Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Molecular Properties |
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Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Cellular Locations |
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Biospecimen Locations |
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Tissue Locations |
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Pathways |
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Normal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Abnormal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Associated Disorders and Diseases | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Disease References | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Associated OMIM IDs | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FooDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 53319961 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
VMH ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MarkerDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synthesis Reference | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Material Safety Data Sheet (MSDS) | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References | Not Available |