precursor

Showing entry for Squalene

Identification

PhytoHub ID
PHUB000018
Name
Squalene
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
[H]C(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H]
Structure
MOLSDF3D-SDFPDBSMILESInChI View 3D 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
56.16810415012681
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
Not Available
pKa (strongest acidic)
Not Available
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Taxonomy

Family
Terpenoids
Class
Miscellaneous terpenoids
Sub-class
Not Available

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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