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Showing structure for BMDB0000130 (Homogentisic acid)
780 -OEChem-03112021333D 20 20 0 0 0 0 0 0 0999 V2000 -0.4895 2.3984 0.1323 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9512 -1.9066 -0.0253 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7117 -0.7273 0.2389 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -0.5558 -1.3936 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0943 0.0588 0.4732 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5027 -0.1537 0.9213 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3508 1.3264 0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7793 -1.0279 0.4312 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0980 -0.8468 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6695 1.5074 -0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5431 0.4208 -0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4505 -0.4938 -0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8828 0.7369 1.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5371 -0.9753 1.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4329 -2.0170 0.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0298 2.4894 -0.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5693 0.5681 -0.6862 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0065 3.1898 -0.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4774 -2.7042 0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3260 -0.9468 -0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 18 1 0 0 0 0 2 9 1 0 0 0 0 2 19 1 0 0 0 0 3 12 1 0 0 0 0 3 20 1 0 0 0 0 4 12 2 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 10 11 2 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 780 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 3 5 2 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.53 10 -0.15 11 -0.15 12 0.66 15 0.15 16 0.15 17 0.15 18 0.45 19 0.45 2 -0.53 20 0.5 3 -0.65 4 -0.57 5 -0.14 6 0.2 7 0.08 8 -0.15 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 donor 1 2 donor 1 3 acceptor 1 4 acceptor 3 3 4 12 anion 6 5 7 8 9 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <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> 17 > <PUBCHEM_CONFORMER_ID> 0000030C00000001 > <PUBCHEM_MMFF94_ENERGY> 23.7877 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.504 > <PUBCHEM_SHAPE_FINGERPRINT> 11031198 65 18116724099754726757 11206711 2 18189065200510410116 12932764 1 17775286105461781017 14128692 85 18343303634966291210 15477762 27 18339079418724820783 16945 1 18336837488824966712 17844478 74 17603591854615739817 20201158 50 18187085091400441834 20645477 70 18409726283768512087 20653085 51 15068915100525707294 20871998 184 17984982587983703598 21501502 16 18265341616485457848 22802520 49 17968361369491076365 23552423 10 18188497869568994848 2748010 2 18265331716532976116 528886 8 18338799038642699176 63268167 104 18339645641205763097 77492 1 17845948410796519027 > <PUBCHEM_SHAPE_MULTIPOLES> 223.48 4.46 1.83 0.86 2.25 0.65 0.11 -1.89 0.58 -1.01 -0.03 0.38 -0.07 -0.19 > <PUBCHEM_SHAPE_SELFOVERLAP> 468.274 > <PUBCHEM_SHAPE_VOLUME> 126 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0000130 (Homogentisic acid)