(S)-2,3-epoxysqualene   Click here for help

GtoPdb Ligand ID: 6551

Synonyms: (S)-2,3-epoxysqualene | squalene 2,3-epoxide
PDB Ligand
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 0
Rotatable bonds 15
Topological polar surface area 12.53
Molecular weight 426.39
XLogP 10.15
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CC(=CCCC=C(CCC=C(CCC1OC1(C)C)C)C)CCC=C(CCC=C(C)C)C
Isomeric SMILES C/C(=C\CC/C=C(/CC/C=C(/CC[C@@H]1OC1(C)C)\C)\C)/CC/C=C(/CCC=C(C)C)\C
InChI InChI=1S/C30H50O/c1-24(2)14-11-17-27(5)20-12-18-25(3)15-9-10-16-26(4)19-13-21-28(6)22-23-29-30(7,8)31-29/h14-16,20-21,29H,9-13,17-19,22-23H2,1-8H3/b25-15+,26-16+,27-20+,28-21+/t29-/m0/s1
InChI Key QYIMSPSDBYKPPY-RSKUXYSASA-N
Classification Click here for help
Compound class Metabolite or derivative
IUPAC Name Click here for help
(3S)-2,2-dimethyl-3-[(7E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]oxirane
Synonyms Click here for help
(S)-2,3-epoxysqualene | squalene 2,3-epoxide
Database Links Click here for help
CAS Registry No. 7200-26-2 (source: Scifinder)
ChEBI CHEBI:15441
GtoPdb PubChem SID 178103165
PubChem CID 5459811
RCSB PDB Ligand 2TX
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Wikipedia 2,3-Oxidosqualene