12S-[3H]HETE   Click here for help

GtoPdb Ligand ID: 5508

 Ligand is labelled  Ligand is radioactive
Compound class: Synthetic organic
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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
References
1. Guo Y, Zhang W, Giroux C, Cai Y, Ekambaram P, Dilly AK, Hsu A, Zhou S, Maddipati KR, Liu J et al.. (2011)
Identification of the orphan G protein-coupled receptor GPR31 as a receptor for 12-(S)-hydroxyeicosatetraenoic acid.
J Biol Chem, 286 (39): 33832-40. [PMID:21712392]