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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 FDB014725 (Violaxanthin)
6384269 -OEChem-10012103313D 100103 0 1 0 0 0 0 0999 V2000 -11.6924 -0.9057 1.3602 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8965 1.3505 0.7331 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.7637 -1.3124 -0.0148 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9182 0.3714 -0.4913 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.6461 -0.1874 0.1233 C 0 0 2 0 0 0 0 0 0 0 0 0 11.6906 0.1078 0.0543 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.5914 0.2113 1.2287 C 0 0 1 0 0 0 0 0 0 0 0 0 12.6159 0.2111 1.2407 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.1471 -0.9361 -1.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2411 0.0272 -1.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0293 -0.1920 1.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0954 0.3342 1.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5244 -1.5902 -0.8239 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7098 0.5127 -1.4129 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5174 -0.6350 -0.1559 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5811 -0.0868 -0.3057 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.2402 1.3067 2.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1511 -0.1573 2.6139 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4935 0.7123 -0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4101 -0.5977 0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1364 -2.0325 -1.4717 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2534 0.0528 -2.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1490 -1.4348 -1.8337 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3856 0.8984 -2.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2140 0.3210 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2069 -0.0251 0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0225 1.1468 -0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9358 -0.7059 0.3173 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2295 2.5851 -0.6044 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0804 -2.1603 0.6817 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8093 0.5766 -0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7158 -0.1529 0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5066 1.1953 -0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4288 -0.7989 0.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3405 0.5516 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2624 -0.1549 0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9953 1.1138 -0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9165 -0.7161 0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8980 2.5641 -0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8181 -2.1651 0.7418 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9355 0.3071 0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8566 0.0908 0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5285 0.6433 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4495 -0.2449 0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1916 -0.9946 1.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6674 0.6350 1.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4034 1.3664 1.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6198 -0.2791 1.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4054 -2.4731 -0.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9516 -1.9779 -1.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7469 1.6086 -1.3324 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1507 0.2861 -2.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6888 0.2437 -0.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5972 -1.1787 -0.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1695 1.3576 2.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5503 2.2749 1.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7559 1.1618 3.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7247 0.3872 3.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0956 0.0756 2.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2976 -1.2286 2.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7369 1.7348 -0.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5179 -1.6355 0.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5177 -2.6414 -2.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1746 -1.6219 -1.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9413 -2.7049 -0.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8426 0.9385 -2.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2733 0.4024 -2.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7351 -0.4221 -3.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1139 -1.7633 -1.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6134 -2.1285 -1.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6562 -1.5583 -2.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3601 0.5276 -2.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3300 1.9329 -1.9312 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8134 0.9190 -3.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0702 -1.5525 -0.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9142 1.3426 -0.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0286 -0.7143 0.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1505 1.0205 -0.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7932 2.6407 -1.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3056 3.1432 -0.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7874 3.1221 0.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1478 -2.7131 0.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6372 -2.7027 -0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6005 -2.2696 1.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7676 -0.4767 0.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6709 0.8992 -0.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4903 2.2426 -0.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4075 -1.8383 0.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3798 -0.5018 0.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2988 0.8939 -0.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3850 2.7276 -1.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3783 3.2037 0.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8728 2.9250 -0.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7927 -2.5253 0.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2989 -2.8075 -0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3044 -2.3250 1.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1253 -0.7274 0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0465 1.1246 -0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2603 1.6549 -0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1812 -1.2565 0.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 3 15 1 0 0 0 0 3 75 1 0 0 0 0 4 16 1 0 0 0 0 4 76 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 19 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 20 1 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 9 13 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 14 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 15 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 16 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 15 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 16 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 16 54 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 18 60 1 0 0 0 0 19 25 2 0 0 0 0 19 61 1 0 0 0 0 20 26 2 0 0 0 0 20 62 1 0 0 0 0 21 63 1 0 0 0 0 21 64 1 0 0 0 0 21 65 1 0 0 0 0 22 66 1 0 0 0 0 22 67 1 0 0 0 0 22 68 1 0 0 0 0 23 69 1 0 0 0 0 23 70 1 0 0 0 0 23 71 1 0 0 0 0 24 72 1 0 0 0 0 24 73 1 0 0 0 0 24 74 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 78 1 0 0 0 0 27 29 1 0 0 0 0 27 31 2 0 0 0 0 28 30 1 0 0 0 0 28 32 2 0 0 0 0 29 79 1 0 0 0 0 29 80 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 1 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 2 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 90 1 0 0 0 0 37 39 1 0 0 0 0 37 41 2 0 0 0 0 38 40 1 0 0 0 0 38 42 2 0 0 0 0 39 91 1 0 0 0 0 39 92 1 0 0 0 0 39 93 1 0 0 0 0 40 94 1 0 0 0 0 40 95 1 0 0 0 0 40 96 1 0 0 0 0 41 43 1 0 0 0 0 41 97 1 0 0 0 0 42 44 1 0 0 0 0 42 98 1 0 0 0 0 43 44 2 0 0 0 0 43 99 1 0 0 0 0 44100 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6384269 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 20 61 4 14 33 29 50 11 73 24 69 54 9 26 58 71 47 25 2 56 12 64 59 52 21 35 68 44 80 15 55 83 66 53 49 3 63 88 46 51 39 65 86 13 42 70 76 36 79 23 27 8 67 41 62 28 22 84 31 60 77 6 85 57 75 5 78 43 10 19 81 45 18 7 34 74 48 17 40 32 16 87 30 72 37 38 82 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 54 1 -0.3 10 0.09 100 0.15 11 0.09 12 0.09 15 0.28 16 0.28 17 0.09 18 0.09 19 -0.19 2 -0.3 20 -0.19 25 -0.15 26 -0.15 27 -0.14 28 -0.14 29 0.14 3 -0.68 30 0.14 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.14 38 -0.14 39 0.14 4 -0.68 40 0.14 41 -0.15 42 -0.15 43 -0.15 44 -0.15 5 0.09 6 0.09 61 0.15 62 0.15 7 -0.04 75 0.4 76 0.4 77 0.15 78 0.15 8 -0.04 85 0.15 86 0.15 87 0.15 88 0.15 89 0.15 9 0.09 90 0.15 97 0.15 98 0.15 99 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 12 > <PUBCHEM_PHARMACOPHORE_FEATURES> 14 1 1 acceptor 1 2 acceptor 1 29 hydrophobe 1 3 acceptor 1 3 donor 1 30 hydrophobe 1 39 hydrophobe 1 4 acceptor 1 4 donor 1 40 hydrophobe 3 10 23 24 hydrophobe 3 9 21 22 hydrophobe 7 1 5 7 9 11 13 15 rings 7 2 6 8 10 12 14 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 44 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <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> 00616A8D00000001 > <PUBCHEM_MMFF94_ENERGY> 115.5932 > <PUBCHEM_FEATURE_SELFOVERLAP> 71.05 > <PUBCHEM_SHAPE_FINGERPRINT> 12013929 2 9151168762069288812 12013929 94 18411699873101884793 12559415 90 13045941300580805071 14251920 1 18410856555344828776 14251920 17 18113337510053172212 15061470 23 17604145939203287916 15343295 29 10231756679200134507 16728433 110 18113617897728580084 21057603 130 17894629275859504591 3991529 128 17918273156195432494 57303763 39 17917705838714549999 57828716 42 18333732429723675457 59584819 82 18341047529068697615 9663363 56 14129059213938454782 > <PUBCHEM_SHAPE_MULTIPOLES> 882.02 102.38 1.7 1.62 7.91 0.03 -0.04 -12.75 -3.34 -3.26 -0.25 1.46 0.01 -1.71 > <PUBCHEM_SHAPE_SELFOVERLAP> 1823.398 > <PUBCHEM_SHAPE_VOLUME> 506.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB014725 (Violaxanthin)