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
(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
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 as Precursor

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 from Online Resources

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

Inter-Individual Variations Metabolism

No data on inter-individual variations available

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