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

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

Taxonomy as Food Phytochemical

Family
Terpenoids
Class
Carotenoids
Sub-class
Not Available

Spectra from Online Resources

Record IDSourceDescriptionView
CA000116MassBankEI-EBEB Spectrum - -, unspecifiedView Spectra

Food Sources

NameGroup
AvocadoVegetables, Fruit vegetables PublicationsShow
BananaFruit, Tropical fruits PublicationsShow
Bell pepper (Capsicum annuum, mild varieties)Vegetables, Fruit vegetables PublicationsShow
BroccoliVegetables, Cabbages PublicationsShow
CarrotVegetables, Root vegetables PublicationsShow
Common peaPulses and beans PublicationsShow
TomatoVegetables, Fruit vegetables PublicationsShow

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

Back