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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB022725 (m-Aminobenzoic acid)
7419 -OEChem-09032120103D 17 17 0 0 0 0 0 0 0999 V2000 2.8376 -0.7301 0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4093 1.5022 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7596 1.5166 0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5950 -0.0574 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7475 0.5340 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4056 0.9146 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2536 -1.4098 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0889 -0.8184 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0884 -1.7903 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9945 0.3386 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1473 1.9713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9998 -2.1993 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1310 -1.1277 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3549 -2.8433 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5131 2.4974 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7326 1.2408 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7786 -0.4526 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 17 1 0 0 0 0 2 10 2 0 0 0 0 3 5 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 8 2 0 0 0 0 6 11 1 0 0 0 0 7 9 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7419 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.65 10 0.63 11 0.15 12 0.15 13 0.15 14 0.15 15 0.4 16 0.4 17 0.5 2 -0.57 3 -0.9 4 0.09 5 0.1 6 -0.15 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 3 1 2 10 anion 6 4 5 6 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00001CFB00000001 > <PUBCHEM_MMFF94_ENERGY> 37.2995 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.503 > <PUBCHEM_SHAPE_FINGERPRINT> 12932764 1 17631453530534165838 13380535 76 18339075978545661527 14325111 11 18410855464439122240 16945 1 18338797793107639719 193761 8 14807695821038066562 19973954 147 18338518654761930172 20653085 51 18410023121262426680 20871998 184 18128262391977998631 21040471 1 18410573968056023463 23235685 24 18339356349478283305 23552423 10 18260829353719101734 241688 4 16466992234787497491 2748010 2 18410857680636809991 369184 2 18341894142379037370 5084963 1 18272931630649993290 > <PUBCHEM_SHAPE_MULTIPOLES> 189.08 3.72 1.76 0.59 1.15 0.16 0 -1.01 0 -0.51 0 -0.03 0.02 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 397.829 > <PUBCHEM_SHAPE_VOLUME> 106.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB022725 (m-Aminobenzoic acid)