squalene   Click here for help

GtoPdb Ligand ID: 3054

Synonyms: all-trans-squalene | spinacene | trans-squalene
PDB Ligand
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 0
Hydrogen bond donors 0
Rotatable bonds 15
Topological polar surface area 0
Molecular weight 410.39
XLogP 11.48
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CC(=CCCC=C(CCC=C(CCC=C(C)C)C)C)CCC=C(CCC=C(C)C)C
Isomeric 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+
InChI Key YYGNTYWPHWGJRM-AAJYLUCBSA-N
Classification Click here for help
Compound class Metabolite or derivative
IUPAC Name Click here for help
2,6,10,15,19,23-Hexamethyltetracosa-2,6,10,14,18,22-hexaene
Synonyms Click here for help
all-trans-squalene | spinacene | trans-squalene
Database Links Click here for help
CAS Registry No. 111-02-4 (source: Scifinder)
ChEBI CHEBI:15440
ChEMBL Ligand CHEMBL458402
GtoPdb PubChem SID 135651579
PubChem CID 638072
RCSB PDB Ligand SQL
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Wikipedia Squalene