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Showing structure for FDB012239 (3,4',7-Trihydroxyflavone)
5281611 -OEChem-09042105513D 30 32 0 0 0 0 0 0 0999 V2000 -0.3602 -0.7859 -0.0016 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9196 2.6709 -0.0187 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8410 3.0104 -0.0046 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7206 -2.6617 -0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9285 -1.0738 -0.0056 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2841 0.6940 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4785 0.3174 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7152 -0.5776 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9067 -0.0463 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0580 1.5955 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3993 1.8691 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6730 0.8458 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5330 -1.7079 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9202 -1.5607 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5886 -0.2099 1.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5770 -0.2281 -1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4888 -0.2863 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9401 -0.5549 1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9284 -0.5734 -1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6101 -0.7366 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1339 1.8294 0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0923 -2.7017 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0795 -0.0722 2.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0590 -0.1048 -2.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5686 -0.1617 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4596 -0.6794 2.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4449 -0.7139 -2.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8382 2.3575 -0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6502 -2.3757 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2383 -1.1447 0.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 10 1 0 0 0 0 2 28 1 0 0 0 0 3 11 2 0 0 0 0 4 14 1 0 0 0 0 4 29 1 0 0 0 0 5 20 1 0 0 0 0 5 30 1 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 13 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 12 17 2 0 0 0 0 12 21 1 0 0 0 0 13 14 2 0 0 0 0 13 22 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 23 1 0 0 0 0 16 19 2 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 18 20 2 0 0 0 0 18 26 1 0 0 0 0 19 20 1 0 0 0 0 19 27 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5281611 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 30 1 -0.16 10 0.09 11 0.47 12 -0.15 13 -0.15 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 0.08 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.45 29 0.45 3 -0.57 30 0.45 4 -0.53 5 -0.53 6 0.09 7 0.05 8 0.08 9 0.03 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 donor 1 5 donor 6 1 6 7 8 10 11 rings 6 6 8 12 13 14 17 rings 6 9 15 16 18 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 30 > <PUBCHEM_CONFORMER_ID> 0050974B00000001 > <PUBCHEM_MMFF94_ENERGY> 59.0889 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.625 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 18197757939977781930 10411042 1 18338517568657573611 10616163 171 18410575046045829198 11046707 91 18409730668628888635 11543360 7 15719393983737394027 12032990 46 18340207487737607095 12107183 9 17469032268783622602 12236239 1 17749111050410472670 12363563 72 18338804515016379063 12553582 1 18335699455598654731 12788726 201 18188768336608115849 13140716 1 18340208583091697313 13288520 33 18410856555403039487 13740256 8 18410576227140418290 13862211 1 18411417341294655143 14115302 16 17676493881678082982 14386348 63 17917713474569796238 14790565 3 17691693281708812793 15099037 37 18343299241067086932 15196674 1 18410855503241637889 15536298 74 18341048643818169609 16752209 62 18261382317846932867 16945 1 18410573942724316421 17492 89 17979916343752629103 17804303 29 18413669119248076817 18222031 100 18270674389524499503 19141452 34 17846779637424396111 19862831 5 17603307046480734802 200 152 16732985297573422572 20028762 73 17986110932181801071 20374829 77 18410855473366719015 21033648 29 17059761239700973674 21065201 7 18269553849852685354 21267235 1 18408891758790517539 221490 88 18118691156311629555 2297311 6 18341902870148195870 23366157 5 17970629816398027684 23402539 116 18409726248854509150 23557571 272 18201158737615812212 23559900 14 18412255143021135464 26918003 58 17132396111687644426 2748010 2 18267013037468713389 3004659 81 18113334236502323703 335352 9 18410291411654954901 465052 167 18267313212612133831 474 4 17169285913038795500 5104073 3 18270125746412746195 573450 72 18188484666966121162 59755656 215 18267022760678832759 602551 16 18413387614428238682 67856867 119 18188495787027354116 7364860 26 18126849536542219048 7495541 125 18131067143693762136 77492 1 17604154718680423136 7970288 3 18338233876898359971 8863177 126 17608103267169229867 9709674 26 18120091942857775587 > <PUBCHEM_SHAPE_MULTIPOLES> 382.24 10.24 2.33 0.91 5.2 1.11 0 -6.25 0.01 -2.65 -0.01 1.02 -0.12 0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 854.713 > <PUBCHEM_SHAPE_VOLUME> 201.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB012239 (3,4',7-Trihydroxyflavone)