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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM027744: 7,7'-Dihydroxy-6,8'-bicoumarin
21588200 -OEChem-09042105293D 34 37 0 0 0 0 0 0 0999 V2000 1.7703 -1.4414 0.1099 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1596 -0.2412 0.8450 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1630 0.8511 2.5431 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8027 3.2470 -0.2639 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2612 -3.6718 0.2807 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2328 -0.7646 0.0243 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2738 0.8979 -0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1250 0.6053 0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2215 -0.1230 -0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9596 0.3361 -0.9206 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5696 0.1355 -0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3106 0.0512 -0.7106 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6353 0.5912 1.4684 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6895 2.2112 -0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8018 0.0418 0.5922 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9819 0.3083 1.6867 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9778 1.4548 -0.5457 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0381 2.4893 -0.5182 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5036 -0.9772 -0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2218 -0.2357 -1.8053 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0684 -2.2231 -0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6458 -2.5222 0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5067 -0.5024 -1.5576 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0504 -0.5180 -0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5592 0.3474 -1.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3940 0.2935 2.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0225 1.6924 -0.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3738 3.5102 -0.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5544 -0.7799 -0.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8432 -0.2296 -2.8213 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7595 -3.0589 -0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1929 -0.7174 -2.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3681 0.7950 3.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2793 4.0786 -0.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 22 1 0 0 0 0 2 15 1 0 0 0 0 2 24 1 0 0 0 0 3 13 1 0 0 0 0 3 33 1 0 0 0 0 4 14 1 0 0 0 0 4 34 1 0 0 0 0 5 22 2 0 0 0 0 6 24 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 14 2 0 0 0 0 8 10 1 0 0 0 0 8 13 2 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 10 25 1 0 0 0 0 11 17 1 0 0 0 0 11 19 1 0 0 0 0 12 15 1 0 0 0 0 12 20 1 0 0 0 0 13 16 1 0 0 0 0 14 18 1 0 0 0 0 15 16 2 0 0 0 0 16 26 1 0 0 0 0 17 18 2 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 19 21 2 0 0 0 0 19 29 1 0 0 0 0 20 23 2 0 0 0 0 20 30 1 0 0 0 0 21 22 1 0 0 0 0 21 31 1 0 0 0 0 23 24 1 0 0 0 0 23 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 21588200 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.23 10 -0.15 11 0.03 12 0.03 13 0.08 14 0.08 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 -0.18 2 -0.23 20 -0.18 21 -0.14 22 0.71 23 -0.14 24 0.71 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.53 30 0.15 31 0.15 32 0.15 33 0.45 34 0.45 4 -0.53 5 -0.57 6 -0.57 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 3 donor 1 4 donor 1 5 acceptor 1 6 acceptor 6 1 9 11 19 21 22 rings 6 2 12 15 20 23 24 rings 6 7 9 11 14 17 18 rings 6 8 10 12 13 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <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> 8 > <PUBCHEM_CONFORMER_ID> 014968E800000001 > <PUBCHEM_MMFF94_ENERGY> 86.8489 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.652 > <PUBCHEM_SHAPE_FINGERPRINT> 10693767 8 18272663324903304342 11582403 64 17030737624684350044 11796584 16 17846782940343618935 12107183 9 17908995305450508833 12236239 1 17918001580860071116 12553582 1 18265342707486434650 12730499 353 18189059848596095521 13009979 54 17702389438260706026 13083527 12 18263349306053669754 13533116 47 18342177791152512275 13911987 19 18044399303565675604 14251757 17 17604144835496392951 14787075 74 17560228250061882936 15375462 189 17989202638001765427 15848702 151 18334013895794076709 16752209 62 16845578604215128085 17138139 8 17628337578890040678 17349148 13 17060336327733126621 17818456 19 17629212511088952937 1813 80 18200887157953465398 18186145 218 17240483585150089365 18681886 176 16415203454882308988 200 152 18342739602412092465 20511986 3 17775273984853419213 20600515 1 15554153861487486067 20645477 70 18260547835723879986 21285901 2 17603581919908082996 221357 26 18187639194280636805 23419403 2 14422855284239174632 23557571 272 16950563272743139703 23559900 14 18335422421264654865 23569914 152 17179357181909494519 23728640 28 16100503002038156114 238 59 18260270763326225986 3323516 105 18113052731656007595 33382 64 18338521936702838331 4340502 62 18270112551951465272 44802255 64 15725927347093394294 46194498 28 17676770963087691613 463206 1 18411697729090693686 495365 180 18192147311918502104 4990 188 17676200282351405261 5281201 14 18113053835473276261 57527295 17 17532371950529849162 59682541 52 18263341652395510191 602551 16 15554440825173899670 6669772 16 17676478497685419850 70251023 43 18265901259387907702 77492 1 17917723404460519832 7970288 3 18195528095441898998 8272917 22 18410578404736161077 9981440 41 16049263071698025240 > <PUBCHEM_SHAPE_MULTIPOLES> 458.69 10.11 2.72 1.43 9.94 0.67 0.49 3.87 -2.42 -4.49 -0.11 1.33 -0.24 -0.62 > <PUBCHEM_SHAPE_SELFOVERLAP> 1040.663 > <PUBCHEM_SHAPE_VOLUME> 238.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM027744: 7,7'-Dihydroxy-6,8'-bicoumarin
