Sinensiaxanthin
PubChem CID: 13964732
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| Compound Synonyms | Sinensiaxanthin, SCHEMBL2836603 |
|---|---|
| Topological Polar Surface Area | 53.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | GMQZSQMIENYQEB-JNOJMRGUSA-N |
| Rotatable Bond Count | 8.0 |
| Synonyms | 5,6-Epoxy-5,6-dihydro-10'-apo-beta,psi-carotene-3,10'-diol |
| Heavy Atom Count | 30.0 |
| Compound Name | Sinensiaxanthin |
| Kingdom | Organic compounds |
| Description | Sinensiaxanthin is a member of the class of compounds known as sesterterpenoids. Sesterterpenoids are terpenes composed of five consecutive isoprene units. Sinensiaxanthin is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Sinensiaxanthin can be found in apple and sweet orange, which makes sinensiaxanthin a potential biomarker for the consumption of these food products. |
| Exact Mass | 410.282 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.282 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 819.0 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 410.6 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-[(1E,3E,5E,7E,9E,11E,13E)-15-hydroxy-3,7,12-trimethylpentadeca-1,3,5,7,9,11,13-heptaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol |
| Total Atom Stereocenter Count | 3.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Total Bond Stereocenter Count | 7.0 |
| Class | Prenol lipids |
| Inchi | InChI=1S/C27H38O3/c1-21(11-7-8-12-22(2)15-10-18-28)13-9-14-23(3)16-17-27-25(4,5)19-24(29)20-26(27,6)30-27/h7-17,24,28-29H,18-20H2,1-6H3/b8-7+,13-9+,15-10+,17-16+,21-11+,22-12+,23-14+ |
| Smiles | C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C12C(CC(CC1(O2)C)O)(C)C)/C=C/CO |
| Xlogp | 6.4 |
| Superclass | Lipids and lipid-like molecules |
| Defined Bond Stereocenter Count | 7.0 |
| Subclass | Sesterterpenoids |
| Taxonomy Direct Parent | Sesterterpenoids |
| Molecular Formula | C27H38O3 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Malus Domestica (Plant) Rel Props:Source_db:fooddb_chem_all