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Showing structure for FDB093544 (2-Phenyl-3-buten-ol)
538853 -OEChem-12282203253D 23 23 0 1 0 0 0 0 0999 V2000 1.5235 -1.7760 -0.2313 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2588 -0.4154 0.1498 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2447 -0.1355 0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7223 -0.2971 1.6136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0154 0.4514 -0.8404 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6920 1.1397 0.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0869 -1.1705 -0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0609 1.3947 0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4558 -0.9154 -0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9427 0.3672 -0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9630 1.3569 -0.5675 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1663 -0.9947 2.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5850 0.7101 2.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7800 -0.5680 1.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7586 0.3088 -1.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0194 1.9495 0.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7474 -2.1808 -0.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4403 2.3931 0.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1432 -1.7153 -0.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4804 -1.9331 -0.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0086 0.5656 -0.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4329 1.9117 -1.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2905 1.5702 0.4427 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 20 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 11 2 0 0 0 0 5 15 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 7 9 2 0 0 0 0 7 17 1 0 0 0 0 8 10 2 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 538853 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 5 3 4 2 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.68 10 -0.15 11 -0.3 15 0.15 16 0.15 17 0.15 18 0.15 19 0.15 2 0.56 20 0.4 21 0.15 22 0.15 23 0.15 3 -0.14 5 -0.29 6 -0.15 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 1 donor 1 11 hydrophobe 6 3 6 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 000838E500000001 > <PUBCHEM_MMFF94_ENERGY> 30.5864 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18201144551196155603 12326174 3 17313382275792652298 12423570 1 10503487963072385032 12897270 3 18341619255982424708 12932741 1 16702015404866584217 12932764 1 17346594179787172567 15775835 57 18187088381503925580 16945 1 18272080639062927809 170605 34 18041005067672073908 20645464 45 17059759096475362795 21040471 1 18271520880122520891 22802520 49 18057632934674076694 23552423 10 18337107848220820759 2748010 2 18270399369835817687 29004967 10 15123503692439260299 3248919 1 18336818719712329587 369184 2 16877939430190597689 5084963 1 18126283047688116027 528886 8 18340772632013128340 7364860 26 18341895143612929982 8030462 33 18130781240041292727 > <PUBCHEM_SHAPE_MULTIPOLES> 220.51 4.31 1.55 0.99 0.15 0.05 0.31 -0.98 -0.58 -0.06 -0.11 -0.58 0.04 -0.51 > <PUBCHEM_SHAPE_SELFOVERLAP> 454.511 > <PUBCHEM_SHAPE_VOLUME> 127.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB093544 (2-Phenyl-3-buten-ol)