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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB011243 (Guaidiol)
57509397 -OEChem-09042105163D 43 44 0 1 0 0 0 0 0999 V2000 -1.4113 -2.4161 1.1476 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8256 2.1202 -1.2113 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6029 -0.6341 -0.3404 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1484 0.5351 0.5233 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6147 -1.7803 -0.1139 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9213 1.9298 -0.1130 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6296 0.1880 0.7996 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9436 -1.0325 -0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8401 -0.9966 0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9063 0.0211 -0.3894 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4878 2.1203 -0.7145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6426 1.4721 0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6006 -2.8397 -1.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1972 3.0340 0.9221 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2437 -0.4290 0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2703 -0.7785 -0.9085 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5044 -0.5138 1.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6353 -0.3567 -1.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6382 0.5227 1.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3249 1.0056 0.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7490 -0.0650 1.8606 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7506 -1.6228 0.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2583 -0.7103 -1.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8800 -1.1604 1.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0914 -1.9642 -0.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9383 0.0072 -1.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6903 3.1978 -0.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5020 1.7755 -1.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5421 2.0656 -0.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4817 1.5496 1.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3909 -3.5805 -1.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7459 -2.4004 -2.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6543 -3.3908 -1.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2265 2.9815 1.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0900 4.0293 0.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5176 2.9651 1.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1118 -3.0801 1.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6922 3.0179 -1.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9097 -1.5971 -1.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4786 0.0879 -1.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2171 -1.0969 -0.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4752 -0.8414 1.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7673 -0.2567 2.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 37 1 0 0 0 0 2 6 1 0 0 0 0 2 38 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 18 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 19 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 57509397 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 87 25 132 66 105 99 77 5 112 93 88 63 110 48 39 114 108 130 92 129 109 117 76 68 90 120 70 102 55 95 38 123 118 94 75 122 64 121 111 57 14 27 98 107 32 104 103 56 119 62 89 85 101 97 19 125 100 10 82 44 23 126 72 7 80 131 79 34 115 31 51 46 127 15 84 113 61 59 26 86 65 17 9 69 47 116 2 106 50 36 6 73 12 52 20 29 91 71 8 96 43 81 124 40 18 42 128 35 28 58 4 30 83 22 45 3 53 49 41 37 13 16 33 54 74 78 67 11 24 21 60 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 -0.68 10 0.14 15 -0.28 16 0.14 17 -0.3 2 -0.68 37 0.4 38 0.4 42 0.15 43 0.15 5 0.28 6 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 5 3 4 5 7 8 rings 7 3 4 6 9 10 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 5 > <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> 036D861500000001 > <PUBCHEM_MMFF94_ENERGY> 59.8509 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.474 > <PUBCHEM_SHAPE_FINGERPRINT> 10967382 1 18050570943113340126 10989021 7 18267021850235007655 11132069 177 18343299279690196082 11321824 6 18265033769982223370 12553582 1 18335420205378281402 13083527 12 17264094729788970482 13140716 1 18338519767015996490 13931106 250 18266996445440109654 14081887 123 18270098189776065240 14817 1 7806661393544110405 15001771 113 18265061403727894312 15309172 13 17976548217133986584 15490181 8 17474382479041589185 15669948 3 18335420136822055518 16752209 62 18261943055649551559 16945 1 18341895164602287820 17804303 29 18272378559511632312 19049666 15 17915743064039190922 19868273 325 18339643476510779182 20510252 161 18271244924216034016 20559304 39 17763466514160713939 20645476 183 17459487558355342172 20871998 184 18340210691345334188 21296965 67 18336545039964085159 21524375 3 17906164053759505059 21634736 98 18262249927390453948 22112679 90 18198356236636238119 23184049 29 18338510954091166928 2334 1 18050007993223365234 23388829 49 17694775624763888012 23402539 116 18130781266075191599 23419403 2 17186377867740654060 23552423 10 17474954706377570999 23557571 272 18413387644830509232 23559900 14 18126849301532100542 23598294 1 18262800649239609320 257057 1 18124581239737576679 2748010 2 18194681703093777126 3071541 236 18263071124625739496 34934 24 18195245744027141236 427121 178 16481396052028579265 559249 180 18047192952285362038 5706482 22 18121768439896100659 6338986 31 18124863801420348918 6992083 37 18129116665331320283 7364860 26 17693378154043361704 81228 2 18409448072528498906 84936 182 16974754465432416680 90316 7 18409442579160111744 90525 40 18263086513567472414 > <PUBCHEM_SHAPE_MULTIPOLES> 338.11 5.28 3.17 1.15 5.6 0.75 0.09 -2.04 0.3 -2.4 -0.32 0.17 -0.1 -0.15 > <PUBCHEM_SHAPE_SELFOVERLAP> 691.255 > <PUBCHEM_SHAPE_VOLUME> 197.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB011243 (Guaidiol)
