12S-HETE   Click here for help

GtoPdb Ligand ID: 3404

Synonyms: 12(S)-hydroxyeicosatetraenoic acid
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 14
Topological polar surface area 57.53
Molecular weight 320.24
XLogP 6.22
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCC=CCC(C=CC=CCC=CCCCC(=O)O)O
Isomeric SMILES CCCCC/C=C\C[C@@H](/C=C/C=C\C/C=C\CCCC(=O)O)O
InChI InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+/t19-/m0/s1
InChI Key ZNHVWPKMFKADKW-LQWMCKPYSA-N
Classification Click here for help
Compound class Metabolite or derivative
IUPAC Name Click here for help
(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoic acid
Synonyms Click here for help
12(S)-hydroxyeicosatetraenoic acid
Database Links Click here for help
CAS Registry No. 54397-83-0
ChEBI CHEBI:34146
ChEMBL Ligand CHEMBL1526258
GtoPdb PubChem SID 135651372
PubChem CID 5283155
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Wikipedia 12-Hydroxyeicosatetraenoic acid