(3R)-3-hydroxy-12'-apo-beta-carotenal
PubChem CID: 11100652
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| Compound Synonyms | (3R)-3-hydroxy-12'-apo-beta-carotenal, (3R)-8'-apo-beta-caroten-12'-al-3-ol, 12'-Apozeaxanthin, Apo-12'-zeaxanthinal, SCHEMBL3784000, CHEBI:53161, Q27123990, (2E,4E,6E,8E,10E,12E)-13-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | PAUIQDPAEDELMC-HEZGKBSMSA-N |
| Rotatable Bond Count | 7.0 |
| Heavy Atom Count | 27.0 |
| Compound Name | (3R)-3-hydroxy-12'-apo-beta-carotenal |
| Description | Apo-12'-zeaxanthinal is a member of the class of compounds known as diterpenoids. Diterpenoids are terpene compounds formed by four isoprene units. Apo-12'-zeaxanthinal is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Apo-12'-zeaxanthinal can be found in a number of food items such as pepper (c. annuum), orange bell pepper, yellow bell pepper, and italian sweet red pepper, which makes apo-12'-zeaxanthinal a potential biomarker for the consumption of these food products. |
| Exact Mass | 366.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.256 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 734.0 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 366.5 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2E,4E,6E,8E,10E,12E)-13-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 6.0 |
| Inchi | InChI=1S/C25H34O2/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-24-22(4)16-23(27)17-25(24,5)6/h7-15,18,23,27H,16-17H2,1-6H3/b8-7+,12-9+,15-14+,19-10+,20-13+,21-11+/t23-/m1/s1 |
| Smiles | CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=O)/C)/C |
| Xlogp | 6.2 |
| Defined Bond Stereocenter Count | 6.0 |
| Molecular Formula | C25H34O2 |
- 1. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:fooddb_chem_all