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Showing structure for FDB012228 (Isoformononetin)
3764 -OEChem-09042105493D 32 34 0 0 0 0 0 0 0999 V2000 1.0139 1.9079 -0.0186 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5437 0.4861 0.0324 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3256 -1.9457 -0.0762 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4523 -0.3040 0.0476 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5066 -0.4687 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8677 0.3723 -0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9067 0.8671 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0669 -0.7867 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3287 0.1948 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4616 -1.4887 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3248 1.5990 -0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2638 1.1906 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2189 0.1740 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8184 -1.1626 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0430 0.1285 -1.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0058 0.0927 1.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4276 -0.0390 -1.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3905 -0.0751 1.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1014 -0.1408 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4669 -0.6016 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1696 -2.5351 -0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5781 2.2312 0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9052 2.5135 -0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5090 -1.9991 0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5322 0.2054 -2.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4659 0.1413 2.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9698 -0.0889 -2.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9098 -0.1539 2.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4736 -0.1708 0.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3894 -1.2034 -0.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3665 -1.2069 0.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7791 -0.3281 -0.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 13 1 0 0 0 0 2 20 1 0 0 0 0 3 8 2 0 0 0 0 4 19 1 0 0 0 0 4 32 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 14 2 0 0 0 0 10 21 1 0 0 0 0 11 23 1 0 0 0 0 12 13 2 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 14 24 1 0 0 0 0 15 17 1 0 0 0 0 15 25 1 0 0 0 0 16 18 2 0 0 0 0 16 26 1 0 0 0 0 17 19 2 0 0 0 0 17 27 1 0 0 0 0 18 19 1 0 0 0 0 18 28 1 0 0 0 0 20 29 1 0 0 0 0 20 30 1 0 0 0 0 20 31 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3764 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.16 10 -0.15 11 -0.07 12 -0.15 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.36 20 0.28 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.57 32 0.45 4 -0.53 5 0.09 6 -0.01 7 0.08 8 0.47 9 0.03 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 6 1 5 6 7 8 11 rings 6 5 7 10 12 13 14 rings 6 9 15 16 17 18 19 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> 2 > <PUBCHEM_CONFORMER_ID> 00000EB400000001 > <PUBCHEM_MMFF94_ENERGY> 69.94 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.55 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18040709321305392728 11287383 113 16950287329584260916 11471102 20 18409729569127829860 11796584 16 16370727027979067866 12011746 2 18334577940526191586 12107183 9 16696699046992673059 12236239 1 17775567546358256505 12403259 415 18334845134737182477 13140716 1 18267304425150549312 13533116 47 12535359956920474108 13760787 5 18411420635049066756 13862211 1 18411134719529683570 1420 363 18333454227111201926 14386348 63 17967254200057638145 14573314 32 16805318864555710835 15196674 1 18338797793429328148 15788980 27 16950003646857060539 1813 80 18271259239162839620 19489759 90 16225765207665714109 200 152 18343579634107703761 20645477 70 18335699395131788070 21033648 29 18115008779921847077 21033650 10 16413824589843499640 21236236 1 18338234856282298069 21267235 1 18411423886871858294 21641784 216 18114761338751612204 21682296 61 18195533597558320278 2297311 6 16660083300296600693 23402539 116 17989485212469056796 23536379 177 15913332377468993774 23557571 272 16877938313451778029 23559900 14 16732704969083993656 23569943 247 17628937646341808670 26918003 58 18259707804482053593 335352 9 18410856586105945486 34797466 226 16153719712324189286 3545911 37 18410011048130709798 4340502 62 16732983120051546762 4463277 17 18412825772154405844 5104073 3 18266734680701375552 542803 24 17203610388917724857 59755656 215 18186804643417248290 602551 16 15123214576821219373 7495541 125 17313114089128263685 > <PUBCHEM_SHAPE_MULTIPOLES> 388.11 13.26 1.41 0.91 0.93 0.06 0.01 -1.72 0.26 1.05 -0.02 -1.15 0 0.03 > <PUBCHEM_SHAPE_SELFOVERLAP> 860.595 > <PUBCHEM_SHAPE_VOLUME> 207.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB012228 (Isoformononetin)