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Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
Your source for quantitative metabolomics technologies and bioinformatics.
Showing structure for FDB002479 ((3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol)
14409074 -OEChem-09042102593D 99100 0 1 0 0 0 0 0999 V2000 -14.8643 0.3216 0.1920 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.9782 -1.8511 0.8470 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2624 -1.2208 -0.3225 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4181 1.8018 -0.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7615 -0.4831 -1.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9551 1.6254 -0.4587 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4492 0.4350 0.3458 C 0 0 2 0 0 0 0 0 0 0 0 0 13.1285 -1.2006 -1.4385 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6874 0.4553 -0.5628 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8080 -0.8532 -0.1649 C 0 0 1 0 0 0 0 0 0 0 0 0 14.0301 -0.5139 -0.4251 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.3323 -0.7380 -0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1624 -0.1008 -0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3602 -0.5072 0.9423 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0581 2.3867 1.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0421 2.8388 -1.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8905 -0.1413 0.9257 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9577 0.7916 -2.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8509 -1.4622 -2.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2526 0.5422 -0.7842 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6836 -2.0753 -0.7938 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7740 0.3300 -0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3737 0.1635 2.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3698 -0.2993 -0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3163 1.3590 0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9178 -0.2760 -0.4001 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9380 1.8482 0.5344 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3456 0.7884 -1.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0677 -1.1456 0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7244 3.3431 0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8579 1.0378 0.5368 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6213 -1.2093 0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4542 1.3976 0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8888 -2.1345 0.7227 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4471 0.5084 0.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4331 -2.2758 0.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0120 0.8047 0.6288 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8620 -3.6727 0.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5849 -1.2253 0.6889 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1482 -0.2334 0.6179 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6080 2.2569 0.6714 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1367 -1.2345 0.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6991 -0.1820 0.6603 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2605 1.4931 -1.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4725 2.5357 -0.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2604 0.5718 1.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6439 -1.2689 -2.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9787 -2.2441 -1.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3474 -1.2132 -1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2630 0.5103 -0.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4709 -1.4923 1.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9105 0.1933 1.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6241 3.3036 1.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2693 1.6795 1.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9939 2.6426 1.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6886 3.7225 -1.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0140 3.2007 -1.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1518 2.4195 -2.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5693 1.5384 -1.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4487 0.5592 -3.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9986 1.2662 -2.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5700 -2.3236 -1.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9322 -0.9828 -2.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3631 -1.8458 -3.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9144 1.3066 -1.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3855 -2.5737 0.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3993 -2.7318 -1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8311 -2.0121 -1.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0806 -0.2401 -0.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6098 1.1941 2.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3030 -0.0205 2.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8559 -0.4971 3.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2613 1.1462 0.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4679 -1.5770 1.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6764 -1.2163 -1.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7070 -1.0432 0.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0032 1.9784 1.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2624 0.8058 -1.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6220 1.7833 -0.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7503 0.6732 -2.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5040 -1.9073 0.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6486 3.8741 0.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4146 3.6837 1.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9801 3.6538 -0.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0344 -0.0384 0.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0992 -0.4942 -0.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2302 2.4583 0.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3911 -2.8782 1.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7062 -0.5498 0.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6557 -4.4255 0.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2165 -3.8195 -0.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2952 -3.8833 1.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0101 -0.2224 0.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5485 -1.2469 0.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0147 2.7412 1.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9799 2.7849 -0.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5284 2.4164 0.6959 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3230 -2.2204 0.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2426 0.8023 0.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 73 1 0 0 0 0 2 10 1 0 0 0 0 2 74 1 0 0 0 0 3 11 1 0 0 0 0 3 75 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 6 45 1 0 0 0 0 7 10 1 0 0 0 0 7 46 1 0 0 0 0 8 11 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 9 12 2 0 0 0 0 9 20 1 0 0 0 0 10 12 1 0 0 0 0 10 49 1 0 0 0 0 11 14 1 0 0 0 0 11 50 1 0 0 0 0 12 21 1 0 0 0 0 13 17 2 0 0 0 0 13 22 1 0 0 0 0 14 17 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 16 58 1 0 0 0 0 17 23 1 0 0 0 0 18 59 1 0 0 0 0 18 60 1 0 0 0 0 18 61 1 0 0 0 0 19 62 1 0 0 0 0 19 63 1 0 0 0 0 19 64 1 0 0 0 0 20 24 2 0 0 0 0 20 65 1 0 0 0 0 21 66 1 0 0 0 0 21 67 1 0 0 0 0 21 68 1 0 0 0 0 22 25 2 0 0 0 0 22 69 1 0 0 0 0 23 70 1 0 0 0 0 23 71 1 0 0 0 0 23 72 1 0 0 0 0 24 26 1 0 0 0 0 24 76 1 0 0 0 0 25 27 1 0 0 0 0 25 77 1 0 0 0 0 26 28 1 0 0 0 0 26 29 2 0 0 0 0 27 30 1 0 0 0 0 27 31 2 0 0 0 0 28 78 1 0 0 0 0 28 79 1 0 0 0 0 28 80 1 0 0 0 0 29 32 1 0 0 0 0 29 81 1 0 0 0 0 30 82 1 0 0 0 0 30 83 1 0 0 0 0 30 84 1 0 0 0 0 31 33 1 0 0 0 0 31 85 1 0 0 0 0 32 34 2 0 0 0 0 32 86 1 0 0 0 0 33 35 2 0 0 0 0 33 87 1 0 0 0 0 34 36 1 0 0 0 0 34 88 1 0 0 0 0 35 37 1 0 0 0 0 35 89 1 0 0 0 0 36 38 1 0 0 0 0 36 39 2 0 0 0 0 37 40 2 0 0 0 0 37 41 1 0 0 0 0 38 90 1 0 0 0 0 38 91 1 0 0 0 0 38 92 1 0 0 0 0 39 42 1 0 0 0 0 39 93 1 0 0 0 0 40 43 1 0 0 0 0 40 94 1 0 0 0 0 41 95 1 0 0 0 0 41 96 1 0 0 0 0 41 97 1 0 0 0 0 42 43 2 0 0 0 0 42 98 1 0 0 0 0 43 99 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14409074 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 120 95 63 96 1 7 6 74 109 116 82 136 76 108 53 42 19 20 81 69 4 2 73 62 57 110 114 100 18 132 89 10 58 135 126 127 106 16 32 71 24 50 86 67 33 12 65 133 8 112 34 122 119 36 104 9 115 68 121 84 29 134 45 64 94 117 48 15 28 98 13 60 97 61 59 41 111 87 30 92 79 35 125 101 113 46 31 22 85 93 130 137 11 14 56 131 102 27 72 88 39 123 25 90 17 21 138 77 26 51 128 139 23 40 70 38 55 91 49 66 83 105 52 3 54 80 5 75 78 124 103 107 129 118 99 47 44 37 43 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 54 1 -0.68 10 0.42 11 0.28 12 -0.28 13 -0.14 14 0.14 17 -0.28 2 -0.68 20 -0.15 21 0.14 22 -0.15 23 0.14 24 -0.15 25 -0.15 26 -0.14 27 -0.14 28 0.14 29 -0.15 3 -0.68 30 0.14 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.14 37 -0.14 38 0.14 39 -0.15 4 0.14 40 -0.15 41 0.14 42 -0.15 43 -0.15 5 0.14 65 0.15 69 0.15 7 0.28 73 0.4 74 0.4 75 0.4 76 0.15 77 0.15 81 0.15 85 0.15 86 0.15 87 0.15 88 0.15 89 0.15 9 -0.14 93 0.15 94 0.15 98 0.15 99 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 28 hydrophobe 1 3 acceptor 1 3 donor 1 30 hydrophobe 1 38 hydrophobe 1 41 hydrophobe 3 4 15 16 hydrophobe 3 5 18 19 hydrophobe 6 4 6 7 9 10 12 rings 6 5 8 11 13 14 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 43 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 3 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 9 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00DBDD7200000078 > <PUBCHEM_MMFF94_ENERGY> 124.353 > <PUBCHEM_FEATURE_SELFOVERLAP> 71.052 > <PUBCHEM_SHAPE_FINGERPRINT> 11409948 8 8286199444593216868 11421887 21 18273216358162613889 12013929 2 18342176683293510928 12559415 86 17385719154896098830 12559415 90 16559032688630686976 15152005 290 18409446986619321281 15343295 20 9295286140510198938 15424357 1 18408324384714780928 15890870 6 18409727383501134067 21057603 130 11602544234948851731 21102433 48 13254799032098862948 3991529 128 16515404071118718287 57303763 39 12757158999941889121 > <PUBCHEM_SHAPE_MULTIPOLES> 867.31 90.36 2.75 1.5 9.53 0.17 -0.55 7.6 -20.18 -3.92 0.3 4.92 -0.02 3.49 > <PUBCHEM_SHAPE_SELFOVERLAP> 1762.621 > <PUBCHEM_SHAPE_VOLUME> 503.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB002479 ((3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol)