12-hydroxyheptadecatrienoic acid   Click here for help

GtoPdb Ligand ID: 6159

Abbreviated name: 12-HHT
Synonyms: 12S-HHTrE
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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 12
Topological polar surface area 57.53
Molecular weight 280.2
XLogP 5.03
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCC(C=CC=CCC=CCCCC(=O)O)O
Isomeric SMILES CCCCC[C@@H](/C=C/C=C/C/C=C\CCCC(=O)O)O
InChI InChI=1S/C17H28O3/c1-2-3-10-13-16(18)14-11-8-6-4-5-7-9-12-15-17(19)20/h5-8,11,14,16,18H,2-4,9-10,12-13,15H2,1H3,(H,19,20)/b7-5-,8-6+,14-11+/t16-/m0/s1
InChI Key KUKJHGXXZWHSBG-WBGSEQOASA-N
Classification Click here for help
Compound class Metabolite or derivative
IUPAC Name Click here for help
(5Z,8E,10E,12S)-12-hydroxyheptadeca-5,8,10-trienoic acid
Synonyms Click here for help
12S-HHTrE
Database Links Click here for help
CAS Registry No. 54397-84-1 (source: Scifinder)
ChEBI CHEBI:63977
GtoPdb PubChem SID 178102780
PubChem CID 5283141
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Wikipedia 12-Hydroxyheptadecatrienoic acid