Carotene-alpha
precursor
Showing entry for Carotene-alpha
Identification
- PhytoHub ID
- PHUB000349
- Name
- Carotene-alpha
- Systematic Name
- α-carotene
- Synonyms
- Carotene ((6'R)-beta,epsilon-)
- β,ε-carotene
- CAS Number
- 432-70-2
- Average Mass
- 536.888
- Monoisotopic Mass
- 536.438201803
- Chemical Formula
- C40H56
- IUPAC Name
- 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-1-ene
- InChI Key
- ANVAOWXLWRTKGA-JLTXGRSLSA-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/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3/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\C1C(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-alpha
Calculated Properties
- Solubility (ALOGPS)
- 3.07e-04 g/l
- LogS (ALOGPS)
- -6.24
- LogP (ALOGPS)
- 9.79
- Hydrogen Acceptors
- 0
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 10
- Polar Surface Area
- 0.0
- Refractivity
- 191.87840000000008
- Polarizability
- 71.93477343611787
- 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
- 35147
- PubChem
- 6419725
- MetaboLights
- MTBLC35147
- FooDB (Compounds)
- FDB013716
- Exposome Explorer
- 83
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Carotenoids
- Sub-class
- Not Available
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Avocado | Vegetables, Fruit vegetables | Publications | Show | |
| Banana | Fruit, Tropical fruits | Publications | Show | |
| Bell pepper (Capsicum annuum, mild varieties) | Vegetables, Fruit vegetables | Publications | Show | |
| Broccoli | Vegetables, Cabbages | Publications | Show | |
| Carrot | Vegetables, Root vegetables | Publications | Show | |
| Common pea | Pulses and beans | Publications | Show | |
| Tomato | Vegetables, Fruit vegetables | 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