Identification

PhytoHub ID
PHUB000458
Name
Phytofluene
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
542.936
Monoisotopic Mass
542.485151996
Chemical Formula
C40H62
IUPAC Name
phytofluene
InChI Key
OVSVTCFNLSGAMM-DGFSHVNOSA-N
InChI Identifier
InChI=1S/C40H62/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/h11-12,15,19-22,25,27-30H,13-14,16-18,23-24,26,31-32H2,1-10H3/b12-11-,25-15+,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)/C=C/C=C(\C)CC\C=C(/C)CCC=C(C)C
Structure

Calculated Properties

Solubility (ALOGPS)
3.55e-04 g/l
LogS (ALOGPS)
-6.19
LogP (ALOGPS)
9.56
Hydrogen Acceptors
0
Hydrogen Donors
0
Rotatable Bond Count
19
Polar Surface Area
0.0
Refractivity
194.45620000000008
Polarizability
74.00147569859226
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
["phytofluene"]
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
GrapefruitFruit, Citrus PublicationsShow
Orange juiceBeverages, Non-alcoholic PublicationsShow
TomatoVegetables, Fruit vegetables PublicationsShow

Metabolism

No metabolism information available

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