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Showing structure for FDB008724 (Cuminaldehyde)
326 -OEChem-09032120223D 23 23 0 0 0 0 0 0 0999 V2000 -3.8343 -0.8359 0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5704 0.2250 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0789 0.2184 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1616 -0.4351 -1.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1628 -0.4324 1.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3767 1.4236 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3864 -0.9923 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0182 1.4181 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0085 -0.9979 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7107 0.2073 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1651 0.2011 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9206 1.2664 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9307 -1.5046 -1.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2517 -0.3286 -1.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7667 0.0353 -2.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7688 0.0400 2.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2529 -0.3262 1.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9316 -1.5019 1.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9005 2.3757 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9131 -1.9425 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5513 2.3653 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5272 -1.9531 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6645 1.1849 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 12 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 8 1 0 0 0 0 6 19 1 0 0 0 0 7 9 2 0 0 0 0 7 20 1 0 0 0 0 8 10 2 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 11 23 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 326 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.57 10 0.09 11 0.42 19 0.15 2 0.14 20 0.15 21 0.15 22 0.15 23 0.06 3 -0.14 6 -0.15 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 3 2 4 5 hydrophobe 6 3 6 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <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> 0000014600000001 > <PUBCHEM_MMFF94_ENERGY> 25.6077 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10130415 120 18260827111434820184 10219947 1 17989490735902234733 10857977 72 18342167864960936369 11206711 2 18334856078582657389 11543360 7 15647341895837041987 12032990 46 18341058479446050295 12932764 1 17967249810231939348 14325111 11 18410856546802516353 14993402 34 17821737142966818798 15310529 11 16732700545278182804 16945 1 18410575071830989509 19026448 4 16486975081206605313 19026448 5 16443345360304825861 193761 8 17689997830292832325 20645476 183 17531260499067433534 21293036 1 18334584563471283324 23380061 330 18343294890497298647 23402539 116 18271511044452266934 23402655 69 18195508317881807749 23463225 33 18188203204674047114 23552423 10 17898574434309844484 2748010 2 18121500425489242295 369184 2 18335128783198953160 5084963 1 18130796620303459208 7364860 26 18128259089317141136 8030462 33 17749117660191119852 > <PUBCHEM_SHAPE_MULTIPOLES> 220.51 5.6 1.27 0.9 1.12 0.26 0 -1.27 0 0.34 0 -0.94 -0.11 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 451.901 > <PUBCHEM_SHAPE_VOLUME> 128.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB008724 (Cuminaldehyde)