Carotene-beta
precursor
Showing entry for Carotene-beta
Identification
- PhytoHub ID
- PHUB000350
- Name
- Carotene-beta
- Systematic Name
- β-Carotene
- Synonyms
- Carotene
- CAS Number
- 7235-40-7
- Average Mass
- 536.888
- Monoisotopic Mass
- 536.438201803
- Chemical Formula
- C40H56
- IUPAC Name
- 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9Z,11Z,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-1-ene
- InChI Key
- OENHQHLEOONYIE-KBPBZLIPSA-N
- InChI Identifier
InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11-,19-13+,20-14+,27-25+,28-26+,31-17-,32-18+,33-21+,34-22+
- SMILES
C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C\C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C
- Structure
Structure for Carotene-beta
Calculated Properties
- Solubility (ALOGPS)
- 3.91e-04 g/l
- LogS (ALOGPS)
- -6.14
- LogP (ALOGPS)
- 9.72
- Hydrogen Acceptors
- 0
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 10
- Polar Surface Area
- 0.0
- Refractivity
- 191.61180000000004
- Polarizability
- 70.97763114319031
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 2
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- Yes
- MDDR-like Rule
- No
External Links
- ChEBI
- 67188
- ChEBI
- 17579
- PubChem
- 5280489
- Chemistry Dashboard
- DTXSID3020253
- KNApSAcK
- C00000919
- MetaboLights
- MTBLC17579
- Exposome Explorer
- 89
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
- Tetraterpenoids
- Direct Parent Name
- Carotenes
- Alternative Parent Names
- ["Branched unsaturated hydrocarbons", "Cycloalkenes", "Unsaturated aliphatic hydrocarbons"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Aliphatic homomonocyclic compound", "Branched unsaturated hydrocarbon", "Carotene", "Cyclic olefin", "Cycloalkene", "Hydrocarbon", "Olefin", "Unsaturated aliphatic hydrocarbon", "Unsaturated hydrocarbon"]
Spectra from Online Resources
No spectra information available
Food Sources
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
| Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Carotene-beta | Retinal | human | serum | host metabolism | Not Available | Not Available | Not Available | C20H28O | 284.214015522 |
Inter-Individual Variations Metabolism
No data on inter-individual variations available