Valenciaxanthin
PubChem CID: 157010075
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| Compound Synonyms | Valenciaxanthin, (3S,5R,6S)-5,6-Epoxy-5,6,11',12'-tetrahydro-10'-apo-beta-carotene-3,10'-diol, 129566-99-0 |
|---|---|
| Topological Polar Surface Area | 53.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Description | (9e)-valenciaxanthin is a member of the class of compounds known as sesterterpenoids. Sesterterpenoids are terpenes composed of five consecutive isoprene units (9e)-valenciaxanthin is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). (9e)-valenciaxanthin can be found in citrus, which makes (9e)-valenciaxanthin a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 778.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-[(1E,3Z,5E,7Z,9Z,11Z)-15-hydroxy-3,7,12-trimethylpentadeca-1,3,5,7,9,11-hexaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 6.6 |
| Is Pains | False |
| Molecular Formula | C27H40O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FTNZYJHYERPLRL-ICEZBKLFSA-N |
| Fcsp3 | 0.5555555555555556 |
| Rotatable Bond Count | 9.0 |
| Compound Name | Valenciaxanthin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 412.298 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 412.298 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 412.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 6.0 |
| Esol | -5.930706800000001 |
| Inchi | InChI=1S/C27H40O3/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/h7-9,11-14,16-17,24,28-29H,10,15,18-20H2,1-6H3/b8-7-,13-9+,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)/CCCO |
| Defined Bond Stereocenter Count | 6.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all