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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM008243: Bupirimate
38884 -OEChem-10091909263D 45 45 0 0 0 0 0 0 0999 V2000 0.0391 -2.4640 -0.0371 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6268 -0.9660 0.2589 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4213 -2.5102 -1.4142 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8652 -2.8216 1.0422 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7679 2.3607 0.2441 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4645 -0.0174 -0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4462 -3.4759 0.0888 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5815 0.9605 -0.2619 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8687 1.5419 0.8056 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6758 1.7764 -0.4732 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3975 1.3882 0.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1696 1.8947 -0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4470 2.4656 0.4982 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1530 0.1606 0.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9816 2.0873 -1.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2032 1.1087 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0575 3.8462 0.7625 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1868 -0.3058 -0.5321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9525 -3.7197 1.4654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5519 -3.1751 -0.8587 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6768 -0.1351 -0.7575 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2380 0.6424 1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0458 2.3523 1.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3327 2.6833 -0.9844 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5120 0.9448 -1.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3470 2.7412 0.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5187 0.9915 0.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6787 2.9991 -1.9668 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0463 2.1708 -1.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8519 1.2397 -2.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7502 4.5781 0.6489 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8447 4.1266 0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4302 3.9345 1.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1364 1.8087 -0.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7405 -0.7601 -1.4243 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0315 -0.9917 0.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1608 -4.1399 2.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3206 -2.7900 1.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 -4.4482 1.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1670 -3.0925 -1.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0555 -2.2447 -0.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2805 -3.9917 -0.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1452 -1.1023 -0.9644 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8731 0.5283 -1.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1615 0.2978 0.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 2 14 1 0 0 0 0 5 13 1 0 0 0 0 5 16 2 0 0 0 0 6 14 2 0 0 0 0 6 16 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 16 1 0 0 0 0 8 18 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 12 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 17 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 21 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 38884 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 77 35 72 83 34 86 43 53 96 90 42 50 58 54 31 106 25 11 103 29 20 79 62 87 46 104 2 59 38 13 84 24 9 63 93 100 36 19 80 107 99 41 60 56 98 69 74 73 68 89 7 27 70 52 33 82 18 95 88 92 94 91 30 61 78 28 85 65 75 101 47 26 37 39 6 14 57 71 8 21 45 102 48 44 16 81 12 105 4 97 76 51 66 22 10 40 15 3 49 64 17 67 55 32 5 23 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 1.62 11 -0.14 13 0.17 14 0.39 16 0.72 17 0.14 18 0.37 19 0.36 2 -0.27 20 0.36 3 -0.65 34 0.4 4 -0.65 5 -0.62 6 -0.62 7 -0.85 8 -0.87 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 15 hydrophobe 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 8 donor 4 5 6 8 16 cation 6 5 6 11 13 14 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 3 > <PUBCHEM_CONFORMER_ID> 000097E400000001 > <PUBCHEM_MMFF94_ENERGY> 39.2751 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.54 > <PUBCHEM_SHAPE_FINGERPRINT> 10693767 8 17988635303134811631 12553582 1 17980760429453632467 13083527 12 18192697965126853691 13140716 1 18195787773268522442 13257819 37 18116729593133839364 14251757 5 17760104191051068020 14790565 3 18339651156335122729 15420108 30 17985579794860854011 16752209 62 17977938309169114274 19591789 44 17978508960056796059 20028762 73 17768810115498631031 20600515 1 17034681207794270809 20645476 183 17896882251681812588 20645477 70 18339343190552901183 20871999 31 18050569848340187908 20905425 154 18128535959882675724 21452121 199 18195229032604506081 23366157 5 18044098951616594816 23419403 2 17608976068013830251 23557571 272 16978985403144561830 23558518 356 17977668610766201025 23559900 14 18052522284342864953 25147074 1 18058167216327932649 266924 87 18338798914231864917 2748010 2 17619621823268013873 283562 15 18343309162405631144 3060560 45 18267008622131719333 3084891 72 18340768260047956248 3178227 256 18266468783623989593 3759504 43 18042403719192049956 43471831 8 18410854339379516336 59554788 191 17978779117551952487 81228 2 17404569469261629587 9925002 15 17627186214064116430 > <PUBCHEM_SHAPE_MULTIPOLES> 398.49 7.53 5.42 1.12 4.1 4.19 -0.06 -3.88 -3.94 -3.99 1.21 -0.6 0.42 -0.82 > <PUBCHEM_SHAPE_SELFOVERLAP> 777.994 > <PUBCHEM_SHAPE_VOLUME> 243 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM008243: Bupirimate
