Identification

PhytoHub ID
PHUB000457
Name
Phytoene
Systematic Name
Not Available
Synonyms
  • Phytoene (15-Z-)
CAS Number
Not Available
Average Mass
544.952
Monoisotopic Mass
544.500802061
Chemical Formula
C40H64
IUPAC Name
cis-phytoene
InChI Key
YVLPJIGOMTXXLP-BHLJUDRVSA-N
InChI Identifier
InChI=1S/C40H64/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/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11-,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+
SMILES
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C=C/C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C
Structure

Calculated Properties

Solubility (ALOGPS)
3.17e-04 g/l
LogS (ALOGPS)
-6.23
LogP (ALOGPS)
9.60
Hydrogen Acceptors
0
Hydrogen Donors
0
Rotatable Bond Count
20
Polar Surface Area
0.0
Refractivity
193.33960000000008
Polarizability
74.47233693728761
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", "phytoene"]
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
ApricotFruit, Drupes PublicationsShow
Bell pepper (Capsicum annuum, mild varieties)Vegetables, Fruit vegetables PublicationsShow
CarrotVegetables, Root vegetables PublicationsShow
GrapefruitFruit, Citrus PublicationsShow
Orange juiceBeverages, Non-alcoholic PublicationsShow
TomatoVegetables, Fruit vegetables PublicationsShow
WatermelonVegetables, Gourds PublicationsShow

Metabolism

No metabolism information available

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