Identification

PhytoHub ID
PHUB000352
Name
Carotene-zeta
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
72746-33-9
Average Mass
540.92
Monoisotopic Mass
540.469501932
Chemical Formula
C40H60
IUPAC Name
zeta-carotene
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

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

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

No spectra information available

Food Sources

NameGroup
AppleFruit, Pomes PublicationsShow
CarrotVegetables, Root vegetables PublicationsShow
CornCereals and cereal products PublicationsShow
PapayaFruit, Tropical fruits PublicationsShow
Sweet orangeFruit, Citrus PublicationsShow
TomatoVegetables, Fruit vegetables PublicationsShow
Vaccinium (Blueberry, Cranberry, Huckleberry)Fruit, Berries PublicationsShow

Metabolism

No metabolism information available

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