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Showing structure for FDB008492 (Cuminyl alcohol)
325 -OEChem-09042104053D 25 25 0 0 0 0 0 0 0999 V2000 -3.8398 0.4979 0.5441 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5251 0.4274 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0543 0.1905 -0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2894 -0.3057 -1.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1225 0.0555 1.3907 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1845 1.2598 -0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5484 -1.1002 0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6973 -0.2525 -0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1914 1.0384 -0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8274 -1.3218 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1682 -0.4892 -0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7183 1.4994 -0.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2215 -1.3941 -0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3506 -0.0347 -1.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8911 -0.0359 -2.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 0.5853 2.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1821 0.3298 1.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0477 -1.0185 1.5923 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5619 2.2714 -0.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2075 -1.9477 0.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8537 1.8821 -0.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2076 -2.3329 0.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5133 -0.4266 -1.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4365 -1.4712 0.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7929 0.3214 0.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 25 1 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 9 1 0 0 0 0 6 19 1 0 0 0 0 7 10 2 0 0 0 0 7 20 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 325 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 5 2 6 1 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.68 10 -0.15 11 0.42 19 0.15 2 0.14 20 0.15 21 0.15 22 0.15 25 0.4 3 -0.14 6 -0.15 7 -0.15 8 -0.14 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 1 donor 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> 0000014500000003 > <PUBCHEM_MMFF94_ENERGY> 25.1684 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10130415 120 18114176458277691648 10219947 1 18114180843528841621 10857977 72 18410846694105269968 11062470 55 15339121251287901891 11132069 177 18341607122852709673 11769659 78 15357690911843767897 12032990 46 18410301336564928247 12932764 1 17603578668628284884 14325111 11 18412263964751676765 14993402 34 18114185258565298655 15310529 11 16225759727055368454 16945 1 18335414673148771519 18186145 218 17989207023131628665 19026448 4 16702021997736413599 19026448 5 15626222429161392077 193761 8 17688306789920126239 20645464 45 18059561521224466914 20645476 183 17313395577217008822 23235685 24 18408602565208618447 23402539 116 18271794722821079508 23402655 69 18193536906423219725 23463225 33 18113891624720971018 23552423 10 17607808601598112644 369184 2 18335687369476060232 5084963 1 18272094876837368012 > <PUBCHEM_SHAPE_MULTIPOLES> 220.51 5.63 1.21 0.94 1.05 0.02 0.1 -0.05 0.5 0.27 -0.05 -0.82 0.02 0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 447.33 > <PUBCHEM_SHAPE_VOLUME> 130.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB008492 (Cuminyl alcohol)