Identification

PhytoHub ID
PHUB000018
Name
Squalene
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
410.73
Monoisotopic Mass
410.39125161
Chemical Formula
C30H50
IUPAC Name
squalene
InChI Key
YYGNTYWPHWGJRM-AAJYLUCBSA-N
InChI Identifier
InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+
SMILES
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CCC=C(C)C
Structure

Calculated Properties

Solubility (ALOGPS)
5.02e-04 g/l
LogS (ALOGPS)
-5.91
LogP (ALOGPS)
8.64
Hydrogen Acceptors
0
Hydrogen Donors
0
Rotatable Bond Count
15
Polar Surface Area
0.0
Refractivity
144.61780000000005
Polarizability
56.27711876231917
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
Miscellaneous terpenoids
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Prenol lipids
Super-class
Lipids and lipid-like molecules
Sub-class
Triterpenoids
Direct Parent Name
Triterpenoids
Alternative Parent Names
["Acyclic olefins", "Branched unsaturated hydrocarbons", "Unsaturated aliphatic hydrocarbons"]
External Descriptor Annotations
["Acyclic triterpenoids", "Liner triterpenes", "triterpene"]
Substituent Names
["Acyclic olefin", "Aliphatic acyclic compound", "Branched unsaturated hydrocarbon", "Hydrocarbon", "Olefin", "Triterpenoid", "Unsaturated aliphatic hydrocarbon", "Unsaturated hydrocarbon"]

Spectra

Record IDSourceDescriptionView
JP009552MassBankEI-B Spectrum - -, [M]+*View Spectra

Food Sources

NameGroup
Olive oilFats and oils PublicationsShow
Wheat germCereals and cereal products PublicationsShow

Metabolism

No metabolism information available

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