b-Citraurin
PubChem CID: 131751663
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | b-Citraurin, 3-Hydroxy-8'-apo-b-caroten-8'-al |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Description | Constituent of orange peel. beta-Citraurin is found in many foods, some of which are yellow bell pepper, passion fruit, pepper (c. annuum), and sweet orange. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 922.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E,4E,6E,8E,10E,12E,14Z,16E)-17-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenal |
| Nih Violation | True |
| Class | Prenol lipids |
| Xlogp | 8.1 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Triterpenoids |
| Molecular Formula | C30H40O2 |
| Inchi Key | AVPAEFHIEZLSLZ-STNACPSUSA-N |
| Rotatable Bond Count | 9.0 |
| State | Solid |
| Synonyms | 3-Hydroxy-8'-apo-b-caroten-8'-al, 3-Hydroxy-beta-apo-8'-carotenal, Apo-8'-zeaxanthinal, b-Citraurin, beta-Citraurin, Β-citraurin, apo-8'-Zeaxanthinal, (+)-Epicatechin-(2a-7)(4a-8)-epicatechin, ent-Epicatechin-(2a->7,4a->8)-epicatechin |
| Compound Name | b-Citraurin |
| Kingdom | Organic compounds |
| Exact Mass | 432.303 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 432.303 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 432.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 8.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Inchi | InChI=1S/C30H40O2/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-29-27(5)20-28(32)21-30(29,6)7/h8-19,22,28,32H,20-21H2,1-7H3/b9-8+,14-10+,15-11+,19-18+,23-12+,24-13+,25-16-,26-17+ |
| 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=O)\C)/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 - 2. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Passiflora Edulis (Plant) Rel Props:Source_db:fooddb_chem_all