T13   Click here for help

GtoPdb Ligand ID: 6984

Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 20
Topological polar surface area 117.17
Molecular weight 500.23
XLogP 7.33
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CCCCCCCCC=CCCCCCCCC(=O)OC1COCCC1OP(=O)(S[Na])O
Isomeric SMILES CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H]1COCC[C@@H]1OP(=O)(S[Na])O
InChI InChI=1S/C23H43O6PS.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(24)28-22-20-27-19-18-21(22)29-30(25,26)31;/h9-10,21-22H,2-8,11-20H2,1H3,(H2,25,26,31);/q;+1/p-1/b10-9-;/t21-,22+;/m0./s1
InChI Key DFEVXZSENXLXQQ-LYOQJJATSA-M
References
1. Im DS. (2010)
Pharmacological tools for lysophospholipid GPCRs: development of agonists and antagonists for LPA and S1P receptors.
Acta Pharmacol Sin, 31 (9): 1213-22. [PMID:20729877]
2. Kano K, Arima N, Ohgami M, Aoki J. (2008)
LPA and its analogs-attractive tools for elucidation of LPA biology and drug development.
Curr Med Chem, 15 (21): 2122-31. [PMID:18781939]