Capsorubin
precursor
Showing entry for Capsorubin
Identification
- PhytoHub ID
- PHUB000347
- Name
- Capsorubin
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- 470-38-2
- Average Mass
- 600.884
- Monoisotopic Mass
- 600.417860283
- Chemical Formula
- C40H56O4
- IUPAC Name
- (2E,4E,6E,8E,10E,12E,14E,16E,18E)-1,20-bis[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione
- InChI Key
- GVOIABOMXKDDGU-YUURSNASSA-N
- InChI Identifier
InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-35(43)39(9)27-33(41)25-37(39,5)6)15-11-12-16-30(2)18-14-20-32(4)22-24-36(44)40(10)28-34(42)26-38(40,7)8/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,39-,40-/m0/s1
- SMILES
C\C(\C=C\C=C(/C)\C=C\C(=O)[C@]1(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(=O)[C@]1(C)C[C@@H](O)CC1(C)C
- Structure
Structure for Capsorubin
Calculated Properties
- Solubility (ALOGPS)
- 7.28e-04 g/l
- LogS (ALOGPS)
- -5.92
- LogP (ALOGPS)
- 7.43
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 12
- Polar Surface Area
- 74.6
- Refractivity
- 194.97680000000005
- Polarizability
- 74.25156065824004
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.708148423311787
- pKa (strongest acidic)
- 14.906220979846339
- Number of Rings
- 2
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- 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
- Triterpenoids
- Direct Parent Name
- Triterpenoids
- Alternative Parent Names
- ["Acryloyl compounds", "Cyclic alcohols and derivatives", "Cyclopentanols", "Enones", "Hydrocarbon derivatives", "Ketones", "Organic oxides"]
- External Descriptor Annotations
- ["C40 isoprenoids (tetraterpenes)", "Carotenoids", "carotenone"]
- Substituent Names
- ["Acryloyl-group", "Alcohol", "Aliphatic homomonocyclic compound", "Alpha,beta-unsaturated ketone", "Carbonyl group", "Cyclic alcohol", "Cyclopentanol", "Enone", "Hydrocarbon derivative", "Ketone", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Secondary alcohol", "Triterpenoid"]
Spectra from Online Resources
No spectra information available
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Bell pepper (Capsicum annuum, mild varieties) | Vegetables, Fruit vegetables | Publications | Show | |
| Paprika | Herbs and Spices | Publications | Show |
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