Capsochrome
PubChem CID: 131752089
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| Compound Synonyms | Capsochrome, 5,8-Epoxy-5,8-dihydro-3,3'-dihydroxy-b,k-caroten-6'-one, CHEBI:192923, 5,8-Epoxy-3,3'-dihydroxy-5,8-dihydro-beta,kappa-caroten-6'-one, (2E,4Z,6Z,8E,10Z,12E,14E,16Z)-17-(6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-4,8,12-trimethyloctadeca-2,4,6,8,10,12,14,16-octaen-1-one, (2E,4Z,6Z,8E,10Z,12E,14E,16Z)-17-(6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzouran-2-yl)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-4,8,12-trimethyloctadeca-2,4,6,8,10,12,14,16-octaen-1-one |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 44.0 |
| Description | Constituent of red paprika (Capsicum annuum). Capsochrome is found in many foods, some of which are orange bell pepper, red bell pepper, pepper (c. annuum), and herbs and spices. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1360.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E,4Z,6Z,8E,10Z,12E,14E,16Z)-17-(6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-4,8,12-trimethyloctadeca-2,4,6,8,10,12,14,16-octaen-1-one |
| Nih Violation | True |
| Class | Prenol lipids |
| Xlogp | 9.7 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Triterpenoids |
| Molecular Formula | C40H56O4 |
| Inchi Key | PLVBBQBJTBWTDY-XGNSBGGRSA-N |
| Rotatable Bond Count | 10.0 |
| State | Solid |
| Synonyms | 5,8-Epoxy-5,8-dihydro-3,3'-dihydroxy-b,k-caroten-6'-one, 5,8-Epoxy-5,8-dihydro-3,3'-dihydroxy-b,K-caroten-6'-one |
| Compound Name | Capsochrome |
| Kingdom | Organic compounds |
| Exact Mass | 600.418 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 600.418 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 600.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 8.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Inchi | InChI=1S/C40H56O4/c1-28(15-11-12-20-31(4)34-23-35-37(5,6)24-32(41)27-40(35,10)44-34)16-13-17-29(2)18-14-19-30(3)21-22-36(43)39(9)26-33(42)25-38(39,7)8/h11-23,32-34,41-42H,24-27H2,1-10H3/b12-11+,16-13-,18-14-,22-21+,28-15+,29-17+,30-19-,31-20- |
| Smiles | C/C(=C\C=C\C=C(\C)/C1C=C2C(CC(CC2(O1)C)O)(C)C)/C=C\C=C(/C)\C=C/C=C(/C)\C=C\C(=O)C3(CC(CC3(C)C)O)C |
| Defined Bond Stereocenter Count | 8.0 |
| Taxonomy Direct Parent | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:fooddb_chem_all