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Showing structure for FDB008267 (1-Phenyl-1-propanol)
7147 -OEChem-09042103543D 22 22 0 1 0 0 0 0 0999 V2000 1.7451 -1.7909 -0.5715 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4861 -0.3805 -0.5207 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4271 0.2382 0.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0332 -0.1680 -0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2947 1.7504 0.6362 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6819 -1.0963 0.4984 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6104 0.9588 -0.7696 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0407 -0.8980 0.7434 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9691 1.1573 -0.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6842 0.2289 0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7386 0.0108 -1.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2406 -0.2137 1.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4637 -0.0167 0.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4181 2.2254 -0.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0690 2.1468 1.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3275 2.0456 1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2038 -1.9755 0.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0670 1.6887 -1.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5970 -1.6189 1.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4705 2.0344 -0.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6818 -1.9081 -0.8048 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7420 0.3839 0.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 21 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 11 1 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 7 9 2 0 0 0 0 7 18 1 0 0 0 0 8 10 2 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 10 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7147 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 2 4 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.68 10 -0.15 17 0.15 18 0.15 19 0.15 2 0.42 20 0.15 21 0.4 22 0.15 4 -0.14 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 5 hydrophobe 6 4 6 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <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> 00001BEB00000001 > <PUBCHEM_MMFF94_ENERGY> 20.9861 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18040720311329721713 12326174 3 17489035855436564886 12524768 44 18335421261728810887 12932764 1 18342466927955402631 15219456 202 18411138022026990968 16945 1 18336835289632782661 18380122 1 18337113487317389867 19973954 147 18341615871448195928 20201158 50 18412260610334713370 20645464 45 18408317778743537824 20871998 184 18121224435175641443 21040471 1 17751080202373157543 23211744 41 18409443704388711067 23552423 10 17604162444836277119 2748010 2 18260272914993967735 29004967 10 18273218560266824722 369184 2 18041268941730322361 5084963 1 17969796189088790255 > <PUBCHEM_SHAPE_MULTIPOLES> 199.93 3.86 1.62 0.91 0.3 0.01 -0.01 -0.71 -0.75 0.47 0.04 0.06 -0.02 0.77 > <PUBCHEM_SHAPE_SELFOVERLAP> 404.561 > <PUBCHEM_SHAPE_VOLUME> 117.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB008267 (1-Phenyl-1-propanol)