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Showing structure for FDB014654 (Myristicin)
4276 -OEChem-09042107133D 26 27 0 0 0 0 0 0 0999 V2000 2.7824 0.0131 -0.1526 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8497 -2.2032 -0.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1888 2.3416 0.4637 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2496 -0.4104 0.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4415 -0.0011 0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9088 -1.2666 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6595 1.0963 0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4354 -1.5047 0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7052 0.8826 0.5837 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7104 -0.6144 0.7178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0342 -1.3852 -0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5241 -0.4984 -0.5445 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2272 3.1225 -0.7325 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4675 0.4279 -0.7483 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8390 -2.5086 0.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3486 1.7278 0.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8838 -1.6078 1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0668 0.0940 1.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4609 -1.4929 -1.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7648 -1.7451 0.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3367 -1.2281 -1.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6790 4.0895 -0.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2143 3.2909 -1.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8373 2.6267 -1.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0231 0.4508 -1.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6998 1.1748 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 2 6 1 0 0 0 0 2 11 1 0 0 0 0 3 7 1 0 0 0 0 3 13 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 14 2 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 4276 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 8 5 6 7 2 4 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.36 10 0.28 11 0.56 12 -0.29 13 0.28 14 -0.3 15 0.15 16 0.15 2 -0.36 21 0.15 25 0.15 26 0.15 3 -0.36 4 -0.14 5 0.08 6 0.08 7 0.08 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 14 hydrophobe 1 2 acceptor 1 3 acceptor 5 1 2 5 6 11 rings 6 4 5 6 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <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> 000010B400000001 > <PUBCHEM_MMFF94_ENERGY> 40.9402 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.604 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18261671592795450321 11206711 2 18265342719869787093 11471102 20 18411415111894956903 12138202 78 18408602591073738053 12654215 9 18335415768323201397 13571099 22 18343300353674703951 14250199 8 18410571812583990173 14508225 48 18194125110277451934 14648413 74 18190182467274453369 14911166 2 18410859853885311831 14993402 34 18130791143998935831 15219456 202 18261958578136087163 15477762 27 18343016696865299495 16945 1 18339655515282861626 17041 50 18335415742959631653 17134986 127 17903080271562968132 18186145 218 18261382348407517487 18410436 195 18272366434492096696 193761 8 17835808864841895442 20201158 50 18410012122088863691 20233049 118 18040428850358882109 20606313 2 18410289198934459327 20645477 70 18342454881136730783 20671657 53 18341334383844883855 21029758 11 18342739598407353592 21524375 3 17614278192277315529 21639500 275 18340764965823663037 22112679 90 17059237915506156961 221490 88 18266180711351015723 2334 1 17764031663169033010 23402539 116 18198618848317486662 23402655 69 18341323393550996821 25 1 18335984276154344269 2748010 2 18268434525213627810 3060560 45 18341884178456208039 3071541 12 18339368572797257577 3071541 158 18335143106624877916 58734987 36 18410288082258754071 6049 1 17896050978400022505 7364860 26 18342738571662412384 81228 2 17978240361133556824 84936 182 17915738876240940841 > <PUBCHEM_SHAPE_MULTIPOLES> 270.51 5.53 2.57 0.83 5.92 1.93 0.01 -0.93 1.6 -2.26 0.41 0.29 0.12 0.27 > <PUBCHEM_SHAPE_SELFOVERLAP> 575.769 > <PUBCHEM_SHAPE_VOLUME> 151.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB014654 (Myristicin)