precursor

Showing entry for ζ-Carotene

Identification

PhytoHub ID
PHUB000352
Name
ζ-Carotene
Systematic Name
7,8,7',8'-Tetrahydro-psi,psi-carotene
Synonyms
  • 7,8,7’,8’-Tetrahydro-ψ,ψ-carotene
  • all-trans-zeta-carotene
  • zeta-Carotene
CAS Number
72746-33-9
Average Mass
540.92
Monoisotopic Mass
540.469501932
Chemical Formula
C40H60
IUPAC Name
(6E,10E,12E,14E,16E,18E,20E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,20,22,26,30-undecaene
InChI Key
BIWLELKAFXRPDE-WTXAYMOSSA-N
InChI Identifier
InChI=1S/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-16,19-22,25-30H,13-14,17-18,23-24,31-32H2,1-10H3/b12-11+,25-15+,26-16+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+
SMILES
CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)CC\C=C(/C)CCC=C(C)C
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
3.37e-04 g/l
LogS (ALOGPS)
-6.21
LogP (ALOGPS)
9.38
Hydrogen Acceptors
0
Hydrogen Donors
0
Rotatable Bond Count
18
Polar Surface Area
0.0
Refractivity
195.57280000000006
Polarizability
74.10142118266907
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
Not Available
pKa (strongest acidic)
Not Available
Number of Rings
0
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
Tetraterpenoids
Direct Parent Name
Carotenes
Alternative Parent Names
["Acyclic olefins", "Branched unsaturated hydrocarbons", "Unsaturated aliphatic hydrocarbons"]
External Descriptor Annotations
["C40 isoprenoids (tetraterpenes)", "Carotenoids", "zeta-carotene"]
Substituent Names
["Acyclic olefin", "Aliphatic acyclic compound", "Branched unsaturated hydrocarbon", "Carotene", "Hydrocarbon", "Olefin", "Unsaturated aliphatic hydrocarbon", "Unsaturated hydrocarbon"]

Spectra from Phytohub

Food Sources

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

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