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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for T3D3810: Cinmethylin
91745 -OEChem-10191916263D 46 48 0 1 0 0 0 0 0999 V2000 2.1423 0.3560 1.0660 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5228 0.8556 -0.1540 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 -0.3155 -0.1134 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7462 1.5898 0.4137 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7864 1.0656 -0.6680 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4176 -0.2823 -1.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7034 0.6808 -0.6004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0708 2.0231 -0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1714 -1.6994 0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1741 2.5896 1.3952 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7709 -2.3490 -1.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2159 -1.6611 1.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3592 0.2127 -1.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7219 0.0189 -0.5085 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0304 -1.1399 0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6745 1.0196 -0.6739 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3042 -1.3000 0.7425 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0201 -2.2240 0.3839 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9482 0.8597 -0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2632 -0.3002 0.5799 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7276 1.7517 -1.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7931 -1.1445 -0.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6913 -0.3381 -2.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8999 0.6011 -1.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6604 0.5968 -0.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7147 2.5394 0.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9314 2.6813 -1.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3452 -2.3254 0.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3222 2.1687 1.9396 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9166 2.8562 2.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8515 3.5040 0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1084 -3.3667 -0.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0317 -2.4221 -1.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6351 -1.7927 -1.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1479 -1.1776 1.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4754 -2.6836 1.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8370 -1.1533 2.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9836 -0.7417 -1.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4444 0.8584 -1.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4419 1.9292 -1.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5664 -2.1976 1.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3843 -2.9999 1.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7954 -2.7107 -0.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0981 -1.8282 0.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6948 1.6384 -0.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2550 -0.4245 1.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 13 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 40 1 0 0 0 0 17 20 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 20 2 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 91745 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 4 7 5 3 6 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.56 13 0.42 14 -0.14 15 -0.14 16 -0.15 17 -0.15 18 0.14 19 -0.15 2 -0.56 20 -0.15 3 0.28 4 0.28 40 0.15 41 0.15 45 0.15 46 0.15 5 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 2 acceptor 3 9 11 12 hydrophobe 6 14 15 16 17 19 20 rings 7 1 3 4 5 6 7 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0001666100000002 > <PUBCHEM_MMFF94_ENERGY> 77.5062 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.373 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18124030389049796021 10616163 171 18192155021215837375 11128504 68 14779559962575691438 11405975 8 18408603643662290649 11552529 35 17843690112982657943 11796584 16 18187362069520195115 12107183 9 18050572846285259609 12500047 106 18337951306951726495 12506688 2 18411419488566884258 12553582 1 18202559571121470012 12596602 18 15913031136657674406 12633257 1 18342740719420418819 12670546 177 8574712390890879033 12788726 201 17988655051215324121 128620 24 13045940218201267941 13134695 92 17988634182042994184 13224815 77 15936681640634850973 13296908 3 18113894979100848821 13533116 47 18341893043680000687 13583140 156 18129379483302101141 13911882 115 17969800758913121858 14178342 30 17905034107993664650 14251751 18 17822283531821999170 14252887 29 17749390403067048061 14341114 176 18409739460617029481 14420673 8 18116434739371769187 14790565 3 17833834150733571308 14866123 147 17190108119777892443 15196674 1 18333450954420170299 15238133 3 18059580143944647889 15422964 175 18126842690991889118 17349148 13 16487255482779102413 17804303 29 18334579014647888927 1813 80 16515405192247517103 18186145 218 17748819713851188487 19078846 21 17846790576189166801 192875 21 17632580422726179897 19784866 135 17969492723784831825 20645477 70 18411418405818556990 20775530 9 17173464907058624778 20832881 197 18337111138128710187 21065198 57 18410294739864335773 21065199 12 18337391651407149713 21065201 7 17603579734334250409 2215653 11 18408881807398551519 23557571 272 17023173946536113708 23559900 14 18407759244190830125 239999 70 18335707135348443526 3004659 81 18187932737983495654 314173 41 18336549326557951846 3421961 26 18412261697410085442 4214541 1 18334013878640652821 474 4 12966836962084392938 5104073 3 18408326592591507777 77779 3 18334015016738336461 8509985 295 18202001006229554153 8863177 126 18114196266904770859 9709674 26 18261679293440210251 9971528 1 15769780147709939272 > <PUBCHEM_SHAPE_MULTIPOLES> 399.85 10.36 2.5 1.16 8.55 0.11 0.12 2.97 1.01 -2.09 0.51 -0.56 -0.02 0.67 > <PUBCHEM_SHAPE_SELFOVERLAP> 851.905 > <PUBCHEM_SHAPE_VOLUME> 227.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D3810: Cinmethylin
