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Showing structure for FDB022710 (Retinoic acid)
5538 -OEChem-09292103343D 50 50 0 0 0 0 0 0 0999 V2000 7.9771 1.3605 1.2056 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0179 -0.1979 -0.4553 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8985 -0.8278 0.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2893 -0.1446 0.3417 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2320 1.3333 0.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7886 0.0349 -0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2937 2.0538 -0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9891 1.3313 -0.5415 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0440 -2.2043 -0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5692 -1.0620 1.9431 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5083 -0.6272 -0.3835 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9826 2.2290 -1.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3295 -0.0282 -0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0053 -0.6280 -0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0542 -2.0591 -0.7977 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1560 0.0154 -0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5129 -0.4842 -0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5908 0.2676 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9981 -0.1366 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2796 -1.5474 -0.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9399 0.7689 0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4036 0.5527 0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0140 -0.6424 0.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6796 -0.2503 -0.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8986 1.4761 1.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2337 1.7732 0.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0867 3.0492 0.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8051 2.2065 -1.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1395 -2.0954 -1.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1945 -2.8651 -0.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9367 -2.7302 0.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3750 -1.6103 2.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6532 -1.6522 2.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4207 -0.1195 2.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5376 -1.6384 -0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2548 1.6874 -1.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4652 2.8562 -0.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4957 2.8978 -1.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3019 0.9745 0.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4004 -2.1365 -1.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0427 -2.5078 -0.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5052 -2.7083 -0.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0874 1.0471 0.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6648 -1.4958 -0.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4234 1.2885 0.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9690 -1.6876 -1.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3319 -1.8283 -0.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7428 -2.2676 0.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6417 1.7560 0.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9535 1.2662 1.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 50 1 0 0 0 0 2 22 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 12 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 2 3 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 3 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 17 18 2 3 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 3 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5538 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 13 9 8 7 6 4 3 11 10 2 16 15 14 5 12 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.65 11 -0.15 12 0.14 13 -0.15 14 -0.14 15 0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.14 2 -0.57 20 0.14 21 -0.14 22 0.71 3 0.14 35 0.15 39 0.15 43 0.15 44 0.15 45 0.15 49 0.15 50 0.5 6 -0.14 7 0.14 8 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 15 hydrophobe 1 2 acceptor 1 20 hydrophobe 3 1 2 22 anion 3 3 9 10 hydrophobe 6 3 4 5 6 7 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 4 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 000015A200000001 > <PUBCHEM_MMFF94_ENERGY> 57.506 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.578 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18408041805625286114 10299344 5 16732702749319027312 10369192 42 18060137639210216085 10411042 1 18048599511473347115 11315181 36 17095245847600227043 12091667 2 18408603677768886191 125118 31 18411139152194987144 12596602 18 18186516584260298544 13073987 5 18114458964363083922 13288520 33 9007054669695188511 13403585 85 18334012783218296421 13964095 4 11743843559832487728 14251764 18 18040433296172194750 14844126 61 17749682899905943227 14849402 71 17459482207248936444 14933364 13 18411700980791990436 15183329 4 13398631636758458276 15461852 350 17775559862825366501 15716309 27 14634868652208420552 17093844 174 18408884044997202769 17780758 139 17167867474271462427 17844677 252 18409174306949753124 18006028 8 11818994084749090758 18927931 339 18114188544991103599 19377110 9 16805597049893460672 19489759 90 17676488350050115833 20281389 69 18412542124688965640 21033648 29 18271794744348871608 23402539 116 17967814959926112487 4073 2 18187372038472027666 5104073 3 18115306661609922522 5758199 1 17748545948783970546 59682541 35 18410014372772968555 636775 72 18270963441293785577 9953998 17 18333733511897444761 > <PUBCHEM_SHAPE_MULTIPOLES> 441.01 22.91 1.98 1.03 39.07 0.1 0.29 5.41 5.11 -2.55 -0.38 -0.65 -0.02 1.55 > <PUBCHEM_SHAPE_SELFOVERLAP> 887.124 > <PUBCHEM_SHAPE_VOLUME> 258.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB022710 (Retinoic acid)