Lutein
precursor
Showing entry for Lutein
Identification
- PhytoHub ID
- PHUB000361
- Name
- Lutein
- Systematic Name
- Not Available
- Synonyms
- (3R,3'R,6S)-4,5-DIDEHYDRO-5,6-DIHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL
- Xanthophyll
- β,ε-Carotene-3,3'-diol
- CAS Number
- 127-40-2
- Average Mass
- 568.886
- Monoisotopic Mass
- 568.428031043
- Chemical Formula
- C40H56O2
- IUPAC Name
- (4R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-ol
- InChI Key
- KBPHJBAIARWVSC-RTIVXWJOSA-N
- InChI Identifier
InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35?,36-,37+/m1/s1
- SMILES
C\C(\C=C\C=C(/C)\C=C\[[email protected]]1C(C)=CC(O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[[email protected]@H](O)CC1(C)C
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 7.32e-04 g/l
- LogS (ALOGPS)
- -5.89
- LogP (ALOGPS)
- 8.29
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 10
- Polar Surface Area
- 40.46
- Refractivity
- 195.0634
- Polarizability
- 73.23043032143329
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -0.9139435291721482
- pKa (strongest acidic)
- 18.21727233987641
- Number of Rings
- 2
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 28838
- PubChem
- 5281243
- Chemistry Dashboard
- DTXSID8046749
- MetaboLights
- MTBLC28838
- FooDB (Compounds)
- FDB015471
- Exposome Explorer
- 88
Taxonomy as Precursor
- 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
- Tetraterpenoids
- Direct Parent Name
- Xanthophylls
- Alternative Parent Names
- ["Hydrocarbon derivatives", "Secondary alcohols"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Alcohol", "Aliphatic homomonocyclic compound", "Hydrocarbon derivative", "Organic oxygen compound", "Organooxygen compound", "Secondary alcohol", "Xanthophyll"]
Spectra from Online Resources
Record ID | Source | Description | View |
---|---|---|---|
CA000113 | MassBank | EI-EBEB Spectrum - -, unspecified | View Spectra |
Food Sources
Metabolism
No metabolism information available
Inter-Individual Variations Metabolism
No data on inter-individual variations available