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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB012060 (3,4-Dihydroxybenzaldehyde)
8768 -OEChem-10201915523D 16 16 0 0 0 0 0 0 0999 V2000 2.1556 -1.7301 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8244 0.9666 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4929 0.2101 0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1617 -0.1944 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1832 -0.7760 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1571 -1.1621 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5191 0.5778 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8259 1.1595 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5145 1.5456 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5593 -0.5970 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4097 -2.2199 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5918 1.9307 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7623 2.6037 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7622 -1.6815 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0208 -1.2850 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8655 1.9384 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 15 1 0 0 0 0 2 7 1 0 0 0 0 2 16 1 0 0 0 0 3 10 2 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 8768 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.53 10 0.42 11 0.15 12 0.15 13 0.15 14 0.06 15 0.45 16 0.45 2 -0.53 3 -0.57 4 0.09 5 0.08 6 -0.15 7 0.08 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 donor 1 2 donor 1 3 acceptor 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> 12 > <PUBCHEM_CONFORMER_ID> 0000224000000001 > <PUBCHEM_MMFF94_ENERGY> 22.3318 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.301 > <PUBCHEM_SHAPE_FINGERPRINT> 12423570 1 8104693688050254116 14325111 11 18410856585794682721 161256 15 18338800013858783604 16945 1 18338516446974634213 193761 8 17978228262184387744 20645477 70 18411412887529646479 20871998 22 18127416635660797798 21040471 1 18050568735510822880 23235685 24 18336540633264472320 23402655 69 18340753876803784685 23552333 60 18342740697670873336 23552423 10 18189057512213079270 241688 4 18120094987657266160 2748010 2 18265891367550626596 29004967 10 18334017224045461137 5084963 1 18200872859759488242 528886 8 18339637948845365993 63268167 104 18412829088127400601 > <PUBCHEM_SHAPE_MULTIPOLES> 188.19 3.9 1.6 0.59 1.87 0.07 0 0.09 0 -0.75 0 0.02 -0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 397.038 > <PUBCHEM_SHAPE_VOLUME> 105.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB012060 (3,4-Dihydroxybenzaldehyde)