6-Epikarpoxanthin
PubChem CID: 131751644
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| Compound Synonyms | 6-Epikarpoxanthin, CHEBI:176201, (3S,3'R,5R,6S)-5,6-Dihydro-3,3',5,6-tetrahydroxy-beta,beta-carotene, 1-[(1E,3E,5Z,7E,9E,11Z,13Z,15Z,17Z)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,6,6-trimethylcyclohexane-1,2,4-triol |
|---|---|
| Topological Polar Surface Area | 80.9 |
| Hydrogen Bond Donor Count | 4.0 |
| Inchi Key | DJOWTWWHMWQATC-BXBIEBEISA-N |
| Rotatable Bond Count | 10.0 |
| Synonyms | 5,6-Dihydro-5,6-dihydroxyzeaxanthin, 5,6-Dihydro-b,b-carotene-3,3',5,6-tetrol |
| Heavy Atom Count | 44.0 |
| Compound Name | 6-Epikarpoxanthin |
| Description | 6-epikarpoxanthin is a member of the class of compounds known as xanthophylls. Xanthophylls are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone. 6-epikarpoxanthin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 6-epikarpoxanthin can be found in a number of food items such as italian sweet red pepper, herbs and spices, fruits, and orange bell pepper, which makes 6-epikarpoxanthin a potential biomarker for the consumption of these food products. |
| Exact Mass | 602.434 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 602.434 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 602.9 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[(1E,3E,5Z,7E,9E,11Z,13Z,15Z,17Z)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,6,6-trimethylcyclohexane-1,2,4-triol |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 9.0 |
| Inchi | InChI=1S/C40H58O4/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40(44)38(8,9)27-35(42)28-39(40,10)43/h11-24,34-35,41-44H,25-28H2,1-10H3/b12-11+,17-13-,18-14-,22-21-,24-23+,29-15-,30-16+,31-19-,32-20+ |
| Smiles | CC1=C(C(CC(C1)O)(C)C)/C=C\C(=C/C=C\C(=C/C=C/C=C(\C)/C=C\C=C(/C)\C=C\C2(C(CC(CC2(C)O)O)(C)C)O)\C)\C |
| Xlogp | 9.3 |
| Defined Bond Stereocenter Count | 9.0 |
| Molecular Formula | C40H58O4 |
- 1. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:fooddb_chem_all