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Showing structure for T3D4924: Flavone
10680 -OEChem-09032120343D 27 29 0 0 0 0 0 0 0999 V2000 -0.1912 0.8759 0.0840 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8774 -2.8170 -0.2590 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1985 -0.4860 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5820 -0.2686 -0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5569 0.7459 0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0366 -0.0154 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3814 -1.7034 -0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0826 -1.5098 -0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5934 -0.5586 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3086 1.9152 0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9076 -0.9749 0.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5493 1.1851 -0.5114 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3428 0.6127 0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7021 1.8470 0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2815 -0.7357 0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9233 1.4240 -0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7894 0.4636 0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6890 -2.4015 -0.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1096 -1.5103 -0.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8179 2.8804 0.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5502 -1.9122 0.9283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8983 1.9475 -0.9321 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4280 0.5639 0.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2895 2.7562 0.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9559 -1.4810 0.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3194 2.3572 -0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8592 0.6501 0.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 7 2 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 9 2 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 8 18 1 0 0 0 0 9 13 1 0 0 0 0 9 19 1 0 0 0 0 10 14 1 0 0 0 0 10 20 1 0 0 0 0 11 15 1 0 0 0 0 11 21 1 0 0 0 0 12 16 2 0 0 0 0 12 22 1 0 0 0 0 13 14 2 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 17 2 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10680 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.16 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.15 19 0.15 2 -0.57 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 3 0.09 4 0.05 5 0.08 6 0.03 7 0.47 8 -0.14 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 2 acceptor 6 1 3 4 5 7 8 rings 6 3 5 9 10 13 14 rings 6 6 11 12 15 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <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> 000029B800000001 > <PUBCHEM_MMFF94_ENERGY> 52.1033 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.4 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 17763463215937963551 10608611 8 18342454889420612688 10616163 171 18339644541868728302 11132069 177 18413387622553793512 12107183 9 17758671149094547672 12173636 292 18412538838215934751 12236239 1 18113616785278711608 12251169 10 18335419058626839812 12390115 104 18058187045917566929 12403814 3 17967810540098913893 12500047 106 18342170072821942290 13140716 1 18196659720713077267 13167823 11 18334011696638900474 13380535 76 18342458110424584151 13583140 156 17168141226512086633 13760787 19 18335423495612984166 14897335 6 18410856542613011678 15042514 8 18338803441607345163 15196674 1 18410293596801479376 15442244 35 18336261246163970618 15536298 74 18271245993636555662 15669948 3 18341889744390795502 16945 1 18341613745861182607 17492 89 18408605894073017466 1813 80 17023749979935929062 18186145 218 18128828438391486300 19050596 39 18261670458876618050 20279233 1 16487257681717948830 204376 136 18339646642286414961 20510252 161 18201160962150396129 20645477 56 18412829092206180752 21267235 1 18408612461119444354 21524375 3 18340485573800582831 23366157 5 18045227028835090190 23402539 116 18343292670083563957 23402655 69 18335423487107510652 23463225 33 18335419032725193158 23557571 272 18129391551775321598 23559900 14 18201724999221212126 2748010 2 18123482587651938159 335352 9 18338234839355091230 3545911 37 18412266138448259636 4214541 1 18410292510486080772 474 4 17459194152292286556 474229 33 18411983564160569643 5104073 3 18335700563752900344 573450 72 18336535088778152690 58051976 100 18335704970304806398 58051976 378 18270116803921856021 633830 44 17985831436883293909 6430166 295 18410854339363347560 69090 78 18409727348371236003 7097593 13 18188476970496055410 7364860 26 18054510205497632727 77779 3 18408605863991447536 7832392 63 18409166636660408284 9709674 26 18342463642395455918 > <PUBCHEM_SHAPE_MULTIPOLES> 338.11 9.04 2.14 0.68 4.22 0.59 -0.01 -2.7 -0.48 -1.29 0.13 0.19 -0.01 -0.69 > <PUBCHEM_SHAPE_SELFOVERLAP> 754.238 > <PUBCHEM_SHAPE_VOLUME> 178.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D4924: Flavone