Sinensiaxanthin
PubChem CID: 13964732
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| Compound Synonyms | Sinensiaxanthin, SCHEMBL2836603 |
|---|---|
| Topological Polar Surface Area | 53.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| 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. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 819.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| 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 |
| Nih Violation | True |
| Class | Prenol lipids |
| Xlogp | 6.4 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Sesterterpenoids |
| Molecular Formula | C27H38O3 |
| 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 |
| Compound Name | Sinensiaxanthin |
| Kingdom | Organic compounds |
| Exact Mass | 410.282 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 410.282 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 410.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 7.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| 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 |
| Defined Bond Stereocenter Count | 7.0 |
| Taxonomy Direct Parent | Sesterterpenoids |
- 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