(2E,4E,6E,8E,10E,12E,14E,16E,18E)-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-19-[(4S)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one
PubChem CID: 162901139
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| Compound Synonyms | DTXSID301314568, 29486-21-3 |
|---|---|
| Topological Polar Surface Area | 70.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | QAILMWKAKHIIHL-DRNVWVRCSA-N |
| Rotatable Bond Count | 11.0 |
| Synonyms | (3S,5R,6S,3'S,5'R)-5,6-Epoxy-5,6-dihydro-3,3'-dihydroxy-beta,kappa-caroten-6'-one, 5,6-Epoxy-5,6-dihydro-3,3'-dihydroxy-b,k-caroten-6'-one, Capsanthin 5,6-epoxide, Capsanthin monoepoxide |
| Heavy Atom Count | 44.0 |
| Compound Name | (2E,4E,6E,8E,10E,12E,14E,16E,18E)-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-19-[(4S)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one |
| Description | Constituent of red paprika (Capsicum annuum). Capsanthin 5,6-epoxide is found in many foods, some of which are italian sweet red pepper, pepper (c. frutescens), orange bell pepper, and green bell pepper. |
| Exact Mass | 600.418 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 600.418 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1360.0 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 600.9 |
| 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)-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-19-[(4S)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 9.0 |
| Inchi | InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35(43)38(9)27-33(41)25-36(38,5)6)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t33-,34-,38-,39?,40?/m0/s1 |
| Smiles | C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C12C(C[C@@H](CC1(O2)C)O)(C)C)/C=C/C=C(\C)/C=C/C(=O)[C@@]3(C[C@H](CC3(C)C)O)C |
| Xlogp | 10.0 |
| Defined Bond Stereocenter Count | 9.0 |
| Molecular Formula | C40H56O4 |
- 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