8'-Apocapsorbinal
PubChem CID: 101716228
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 8'-Apocapsorbinal, Apo-8'-capsorubinal, Q63395373 |
|---|---|
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | VDGWCWMBBJYECQ-QNKNFTFASA-N |
| Rotatable Bond Count | 10.0 |
| Heavy Atom Count | 33.0 |
| Compound Name | 8'-Apocapsorbinal |
| Description | Apo-8'-capsorubinal is a member of the class of compounds known as triterpenoids. Triterpenoids are terpene molecules containing six isoprene units. Apo-8'-capsorubinal is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Apo-8'-capsorubinal can be found in a number of food items such as orange bell pepper, italian sweet red pepper, green bell pepper, and yellow bell pepper, which makes apo-8'-capsorubinal a potential biomarker for the consumption of these food products. |
| Exact Mass | 448.298 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.298 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 945.0 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 448.6 |
| 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,14E,16E)-18-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-2,6,11,15-tetramethyl-18-oxooctadeca-2,4,6,8,10,12,14,16-octaenal |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 8.0 |
| Inchi | InChI=1S/C30H40O3/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-28(33)30(7)21-27(32)20-29(30,5)6/h8-19,22,27,32H,20-21H2,1-7H3/b9-8+,14-10+,15-11+,19-18+,23-12+,24-13+,25-16+,26-17+/t27-,30-/m0/s1 |
| Smiles | C/C(=C\C=C\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 | 7.8 |
| Defined Bond Stereocenter Count | 8.0 |
| Molecular Formula | C30H40O3 |
- 1. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:fooddb_chem_all