OMPT   Click here for help

GtoPdb Ligand ID: 2912

Synonyms: (2S)-OMPT
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 22
Topological polar surface area 127.12
Molecular weight 466.25
XLogP 8.37
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=S)(O)O)OC
Isomeric SMILES CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COP(=S)(O)O)OC
InChI InChI=1S/C22H43O6PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(23)27-19-21(26-2)20-28-29(24,25)30/h10-11,21H,3-9,12-20H2,1-2H3,(H2,24,25,30)/b11-10-/t21-/m0/s1
InChI Key FCVJYKICQNLXAX-XPTLAUCJSA-N
References
1. Hasegawa Y, Erickson JR, Goddard GJ, Yu S, Liu S, Cheng KW, Eder A, Bandoh K, Aoki J, Jarosz R et al.. (2003)
Identification of a phosphothionate analogue of lysophosphatidic acid (LPA) as a selective agonist of the LPA3 receptor.
J. Biol. Chem., 278 (14): 11962-9. [PMID:12554733]