3-[(2E,4Z,6E,8E,10E,12E,14E,16Z,18E)-19-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaenoyl]-3,4,4-trimethylcyclopentan-1-one
PubChem CID: 157010077
Connections displayed (default: 10).
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| Topological Polar Surface Area | 54.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | RSVFJNWBMXVMGE-QGLVDCRNSA-N |
| Rotatable Bond Count | 11.0 |
| Synonyms | 3-Hydroxy-b,k-carotene-3',6'-dione, Capsanthinone, Capsanthone, cyclohexyl benzamide derivative, 6, cyclohexyl benzamide derivative, 7, Ketocapsanthin |
| Heavy Atom Count | 43.0 |
| Compound Name | 3-[(2E,4Z,6E,8E,10E,12E,14E,16Z,18E)-19-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaenoyl]-3,4,4-trimethylcyclopentan-1-one |
| Description | Capsanthone 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. Capsanthone is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Capsanthone can be found in a number of food items such as yellow bell pepper, italian sweet red pepper, red bell pepper, and pepper (c. frutescens), which makes capsanthone a potential biomarker for the consumption of these food products. |
| Exact Mass | 582.407 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 582.407 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1360.0 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 582.9 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[(2E,4Z,6E,8E,10E,12E,14E,16Z,18E)-19-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaenoyl]-3,4,4-trimethylcyclopentan-1-one |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 9.0 |
| Inchi | InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9/h11-24,34,41H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,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/C(=O)C2(CC(=O)CC2(C)C)C)\C)/C |
| Xlogp | 10.2 |
| Defined Bond Stereocenter Count | 9.0 |
| Molecular Formula | C40H54O3 |
- 1. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Capsicum Frutescens (Plant) Rel Props:Source_db:fooddb_chem_all