Bixin
precursor
Showing entry for Bixin
Identification
- PhytoHub ID
- PHUB000465
- Name
- Bixin
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 394.511
- Monoisotopic Mass
- 394.214409446
- Chemical Formula
- C25H30O4
- IUPAC Name
- (2E,4E,6E,8E,10E,12E,14E,16Z,18E)-20-methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid
- InChI Key
- RAFGELQLHMBRHD-SLEZCNMESA-N
- InChI Identifier
InChI=1S/C25H30O4/c1-20(12-8-14-22(3)16-18-24(26)27)10-6-7-11-21(2)13-9-15-23(4)17-19-25(28)29-5/h6-19H,1-5H3,(H,26,27)/b7-6+,12-8+,13-9+,18-16+,19-17+,20-10+,21-11+,22-14+,23-15-
- SMILES
COC(=O)\C=C\C(\C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(O)=O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 1.44e-03 g/l
- LogS (ALOGPS)
- -5.44
- LogP (ALOGPS)
- 6.00
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 11
- Polar Surface Area
- 63.6
- Refractivity
- 129.0529
- Polarizability
- 47.09804714778274
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -6.799704490921008
- pKa (strongest acidic)
- 4.766566942743599
- Number of Rings
- 0
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Carotenoids
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Prenol lipids
- Super-class
- Lipids and lipid-like molecules
- Sub-class
- Diterpenoids
- Direct Parent Name
- Acyclic diterpenoids
- Alternative Parent Names
- ["Carbonyl compounds", "Carboxylic acids", "Dicarboxylic acids and derivatives", "Enoate esters", "Fatty acid esters", "Hydrocarbon derivatives", "Long-chain fatty acids", "Methyl esters", "Methyl-branched fatty acids", "Organic oxides", "Unsaturated fatty acids"]
- External Descriptor Annotations
- ["C40 isoprenoids (tetraterpenes)", "carotenoic acid", "dicarboxylic acid monoester", "methyl ester"]
- Substituent Names
- ["Acyclic diterpenoid", "Aliphatic acyclic compound", "Alpha,beta-unsaturated carboxylic ester", "Branched fatty acid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Carboxylic acid ester", "Dicarboxylic acid or derivatives", "Enoate ester", "Fatty acid ester", "Fatty acyl", "Hydrocarbon derivative", "Long-chain fatty acid", "Methyl ester", "Methyl-branched fatty acid", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Unsaturated fatty acid"]
Spectra from Online Resources
No spectra information available
Food Sources
No food source information available
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available