Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000190

Phytochemical name: Squalene

Synonymous chemical names:
squalene, Squalene, 2610151923-hexamethyl-2610141822-tetracosahexaene, trans-squalene, squalene⁄

External chemical identifiers:
CID:CID_638072, ChEMBL:CHEMBL458402, ChEBI:CHEBI:15440, ZINC:ZINC000006845904, FDASRS:7QWM220FJH, SureChEMBL:SCHEMBL15403, MolPort-001-785-792

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Chemical structure information

SMILES:
C/C(=C\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/CC/C=C(/CCC=C(C)C)\C

InChI:
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+

InChIKey:
YYGNTYWPHWGJRM-AAJYLUCBSA-N

DeepSMILES:
C/C=C\CC/C=C/CC/C=C/CCC=CC)C)))))\C)))))\C))))))/CC/C=C/CCC=CC)C)))))\C

Functional groups:
C/C=C(\C)C, C/C=C(/C)C, CC=C(C)C

Link to spectral information:
MSBNK-MSSJ-MSJ00148

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Acyclic triterpenoids

NP-Likeness score: 0.956

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Chemical structure download