12'-Apocapsorbinal
PubChem CID: 10215903
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| Compound Synonyms | 12'-Apocapsorbinal, Apo-12'-capsorubinal, Q63409788 |
|---|---|
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | MWEPRWWNHJVNMU-KNWYRSANSA-N |
| Rotatable Bond Count | 8.0 |
| Heavy Atom Count | 28.0 |
| Compound Name | 12'-Apocapsorbinal |
| Description | Apo-12'-capsorubinal is a member of the class of compounds known as diterpenoids. Diterpenoids are terpene compounds formed by four isoprene units. Apo-12'-capsorubinal is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Apo-12'-capsorubinal can be found in a number of food items such as italian sweet red pepper, green bell pepper, red bell pepper, and yellow bell pepper, which makes apo-12'-capsorubinal a potential biomarker for the consumption of these food products. |
| Exact Mass | 382.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 382.251 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 757.0 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 382.5 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2E,4E,6E,8E,10E,12E)-14-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-2,7,11-trimethyl-14-oxotetradeca-2,4,6,8,10,12-hexaenal |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 6.0 |
| Inchi | InChI=1S/C25H34O3/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-23(28)25(6)17-22(27)16-24(25,4)5/h7-15,18,22,27H,16-17H2,1-6H3/b8-7+,12-9+,15-14+,19-10+,20-13+,21-11+/t22-,25-/m0/s1 |
| Smiles | C/C(=C\C=C\C=C(/C)\C=O)/C=C/C=C(\C)/C=C/C(=O)[C@@]1(C[C@H](CC1(C)C)O)C |
| Xlogp | 5.9 |
| Defined Bond Stereocenter Count | 6.0 |
| Molecular Formula | C25H34O3 |
- 1. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:fooddb_chem_all