5-Hydroxycapsanthin
PubChem CID: 157009894
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| Compound Synonyms | 5-Hydroxycapsanthin |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Inchi Key | NMPHKTPIRWHDQK-GTYKUPBPSA-N |
| Rotatable Bond Count | 11.0 |
| Heavy Atom Count | 43.0 |
| Compound Name | 5-Hydroxycapsanthin |
| Description | 5-hydroxycapsanthin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 5-hydroxycapsanthin can be found in a number of food items such as green bell pepper, red bell pepper, pepper (c. annuum), and orange bell pepper, which makes 5-hydroxycapsanthin a potential biomarker for the consumption of these food products. |
| Exact Mass | 586.402 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 586.402 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 586.8 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-[(4S)-2,4-dihydroxy-6,6-dimethylcyclohexen-1-yl]-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 9.0 |
| Inchi | InChI=1S/C39H54O4/c1-28(16-12-18-30(3)20-22-34-35(42)24-32(40)25-37(34,5)6)14-10-11-15-29(2)17-13-19-31(4)21-23-36(43)39(9)27-33(41)26-38(39,7)8/h10-23,32-33,40-42H,24-27H2,1-9H3/b11-10+,16-12+,17-13+,22-20+,23-21+,28-14+,29-15+,30-18+,31-19+/t32-,33+,39+/m1/s1 |
| Smiles | C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(=O)[C@@]1(C[C@H](CC1(C)C)O)C)/C=C/C=C(\C)/C=C/C2=C(C[C@H](CC2(C)C)O)O |
| Xlogp | 10.0 |
| Defined Bond Stereocenter Count | 9.0 |
| Molecular Formula | C39H54O4 |
- 1. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:fooddb_chem_all