hepoxilin A3   Click here for help

GtoPdb Ligand ID: 6305

Abbreviated name: HXA3
Comment: Note that other isomers of this compound exist.
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 14
Topological polar surface area 70.06
Molecular weight 336.23
XLogP 4.86
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCC=CCC1OC1C=CC(CC=CCCCC(=O)O)O
Isomeric SMILES CCCCC/C=C\C[C@@H]1OC1/C=C/C(C/C=C\CCCC(=O)O)O
InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-10-13-18-19(24-18)16-15-17(21)12-9-7-8-11-14-20(22)23/h6-7,9-10,15-19,21H,2-5,8,11-14H2,1H3,(H,22,23)/b9-7-,10-6-,16-15+/t17?,18-,19?/m0/s1
InChI Key SGTUOBURCVMACZ-UIKNIFMXSA-N
Classification Click here for help
Compound class Metabolite or derivative
IUPAC Name Click here for help
(5Z,9E)-8-hydroxy-10-[(3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoic acid
Database Links Click here for help
CAS Registry No. 94161-11-2 (source: Scifinder)
GtoPdb PubChem SID 178102924
PubChem CID 52921899
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