Toggle navigation
ContaminantDB
Browse
Browse Contaminants
Browse By Sources
Search
ChemQuery Structure Search
Molecular Weight Search
Text Query
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
1D NMR Search
2D NMR Search
Downloads
About
About ContaminantDB
Other Databases
Documentation
Data Sources
Statistics
Wishart Research Group
TMIC Wishart Node
Contact Us
Search
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 CHEM025660: 5-Hydroxycapsanthin-3,6-epoxide
11734696 -OEChem-10171914283D 100102 0 1 0 0 0 0 0999 V2000 11.4124 -1.5563 -0.0436 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3652 0.7601 1.8402 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.9771 0.8630 0.4362 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2176 1.5272 -1.3997 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8199 -0.1667 0.1411 C 0 0 2 0 0 0 0 0 0 0 0 0 12.8189 -0.0356 -1.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4612 -0.2923 1.5554 C 0 0 1 0 0 0 0 0 0 0 0 0 12.7307 -2.1440 0.0730 C 0 0 1 0 0 0 0 0 0 0 0 0 13.5052 -1.4221 -1.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1871 -1.6453 1.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8933 1.0496 -0.8014 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1925 0.2652 -2.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6439 0.7538 0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4383 -0.3418 2.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6083 -0.0571 1.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3708 0.3281 0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6977 0.0698 -0.2206 C 0 0 2 0 0 0 0 0 0 0 0 0 -14.0829 0.1082 1.7459 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7378 1.1930 -0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6432 1.1758 0.8061 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.0551 -1.4001 1.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7684 1.0704 1.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1721 -1.2079 -0.9353 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1684 1.1620 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3705 0.4470 -0.8282 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3562 2.6578 -0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 0.5528 -0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2174 -0.4946 -0.7435 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9367 -0.0977 -0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6528 1.1669 -0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7582 -0.9699 -0.6158 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4966 0.4831 -0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0030 -2.4579 -0.5737 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5373 -0.3928 -0.5813 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1453 1.0476 -0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2458 -1.0495 -0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0287 2.5504 -0.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0974 0.1959 -0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0879 -0.3666 -0.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6873 0.5257 -0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7359 -0.9317 -0.3892 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2776 -0.4094 -0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6877 -0.0798 -0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6181 -2.4343 -0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7123 -3.2315 -0.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5833 -1.4038 -0.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3465 -1.9450 -1.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8393 -2.3441 2.2144 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2765 -1.5729 1.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4661 1.2450 -1.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6392 0.7527 -0.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4370 1.9988 -0.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3970 -0.4507 -2.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9371 0.1998 -3.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7593 1.2708 -2.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8734 1.8156 0.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9414 0.6261 2.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6767 -1.1129 2.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9414 -0.5491 3.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8226 0.5477 2.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1794 -0.7432 0.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1958 0.4079 2.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6374 -0.8322 1.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3028 1.0659 -1.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2694 2.1831 -0.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6461 2.1616 1.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6307 -2.2532 1.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1120 -1.4480 2.9237 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0057 -1.5492 1.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0757 2.0658 1.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8720 1.0519 3.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7015 0.9603 1.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5315 -2.0763 -0.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2021 -1.0540 -2.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1843 -1.4891 -0.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.5025 0.8165 1.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4262 3.2245 -0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9580 2.9393 -0.9323 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8665 3.0069 0.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4643 -1.5474 -0.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9361 -0.5375 -0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7338 0.9720 -0.7332 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6218 2.2495 -0.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5504 -0.6053 -0.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5324 -2.7855 -1.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6040 -2.7229 0.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0904 -3.0545 -0.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4808 0.6960 -0.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2339 -2.1317 -0.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5487 2.9431 -1.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0034 0.6462 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9999 2.9108 -0.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3008 -0.8747 -0.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1364 0.7217 -0.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4060 1.5722 -0.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0037 -1.4558 -0.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8911 0.9908 -0.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0555 -2.8896 -1.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1373 -2.8244 0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5892 -2.7945 -0.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 2 7 1 0 0 0 0 2 60 1 0 0 0 0 3 20 1 0 0 0 0 3 76 1 0 0 0 0 4 25 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 45 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 11 50 1 0 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 12 53 1 0 0 0 0 12 54 1 0 0 0 0 12 55 1 0 0 0 0 13 16 2 0 0 0 0 13 56 1 0 0 0 0 14 57 1 0 0 0 0 14 58 1 0 0 0 0 14 59 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 16 24 1 0 0 0 0 16 61 1 0 0 0 0 17 19 1 0 0 0 0 17 23 1 0 0 0 0 17 25 1 0 0 0 0 18 20 1 0 0 0 0 18 62 1 0 0 0 0 18 63 1 0 0 0 0 19 20 1 0 0 0 0 19 64 1 0 0 0 0 19 65 1 0 0 0 0 20 66 1 0 0 0 0 21 67 1 0 0 0 0 21 68 1 0 0 0 0 21 69 1 0 0 0 0 22 70 1 0 0 0 0 22 71 1 0 0 0 0 22 72 1 0 0 0 0 23 73 1 0 0 0 0 23 74 1 0 0 0 0 23 75 1 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 25 28 1 0 0 0 0 26 77 1 0 0 0 0 26 78 1 0 0 0 0 26 79 1 0 0 0 0 27 30 1 0 0 0 0 27 81 1 0 0 0 0 28 29 2 0 0 0 0 28 80 1 0 0 0 0 29 31 1 0 0 0 0 29 82 1 0 0 0 0 30 32 2 0 0 0 0 30 83 1 0 0 0 0 31 33 1 0 0 0 0 31 34 2 0 0 0 0 32 35 1 0 0 0 0 32 84 1 0 0 0 0 33 85 1 0 0 0 0 33 86 1 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 38 2 0 0 0 0 36 39 2 0 0 0 0 36 89 1 0 0 0 0 37 90 1 0 0 0 0 37 91 1 0 0 0 0 37 92 1 0 0 0 0 38 40 1 0 0 0 0 38 93 1 0 0 0 0 39 41 1 0 0 0 0 39 94 1 0 0 0 0 40 42 2 0 0 0 0 40 95 1 0 0 0 0 41 43 2 0 0 0 0 41 44 1 0 0 0 0 42 43 1 0 0 0 0 42 96 1 0 0 0 0 43 97 1 0 0 0 0 44 98 1 0 0 0 0 44 99 1 0 0 0 0 44100 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11734696 > <PUBCHEM_CONFORMER_RMSD> 1.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 14 62 15 17 58 24 8 41 47 19 22 12 48 53 45 3 26 54 52 7 38 60 32 9 34 44 11 36 5 42 33 56 51 6 4 29 18 28 55 37 20 39 13 43 31 25 57 59 10 2 30 27 40 21 50 61 23 35 16 49 46 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 48 1 -0.56 13 -0.29 16 -0.15 17 0.06 2 -0.68 20 0.28 24 -0.14 25 0.49 26 0.14 27 -0.15 28 -0.14 29 -0.15 3 -0.68 30 -0.15 31 -0.14 32 -0.15 33 0.14 34 -0.15 35 -0.14 36 -0.15 37 0.14 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 -0.14 42 -0.15 43 -0.15 44 0.14 5 0.42 56 0.15 60 0.4 61 0.15 7 0.28 76 0.4 8 0.28 80 0.15 81 0.15 82 0.15 83 0.15 84 0.15 88 0.15 89 0.15 93 0.15 94 0.15 95 0.15 96 0.15 97 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13 > <PUBCHEM_PHARMACOPHORE_FEATURES> 14 1 1 acceptor 1 2 acceptor 1 2 donor 1 26 hydrophobe 1 3 acceptor 1 3 donor 1 33 hydrophobe 1 37 hydrophobe 1 4 acceptor 1 44 hydrophobe 3 15 21 22 hydrophobe 3 6 11 12 hydrophobe 5 15 17 18 19 20 rings 7 1 5 6 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 44 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <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> 00B30EA800000001 > <PUBCHEM_MMFF94_ENERGY> 159.6152 > <PUBCHEM_FEATURE_SELFOVERLAP> 71.05 > <PUBCHEM_SHAPE_FINGERPRINT> 12013929 2 18334573559770436364 12013929 94 10665222649559579383 12559415 90 15841554072564699042 14251920 1 18060701693423704741 14251920 17 9439403536399172590 15061470 23 14189578537655617963 15219723 13 18040714744978805970 15274700 256 16917069954672006449 15343295 29 18342454834656767317 15424357 1 18411702088672247211 16728433 110 12031786977189041058 21057603 130 8718824276965020897 23399689 5 16128381447444506273 3092352 35 14851603275978890901 3991529 128 14923943449111386993 57303763 39 13406801047599220633 9663363 56 14908181953958434739 > <PUBCHEM_SHAPE_MULTIPOLES> 882.02 101.56 1.94 1.6 47.61 0.15 0.74 0.86 19.23 -1.55 -0.09 -1.53 0.09 -1.65 > <PUBCHEM_SHAPE_SELFOVERLAP> 1824.369 > <PUBCHEM_SHAPE_VOLUME> 508.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM025660: 5-Hydroxycapsanthin-3,6-epoxide
