T13   Click here for help

GtoPdb Ligand ID: 6984

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 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
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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
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
sodium;[(3R,4S)-3-[(Z)-octadec-9-enoyl]oxyoxan-4-yl]oxy-sulfidophosphinic acid
Database Links Click here for help
Specialist databases
GPCRdb Ligand T13
Other databases
GtoPdb PubChem SID 178103563
PubChem CID 73755252
Search Google for chemical match using the InChIKey DFEVXZSENXLXQQ-LYOQJJATSA-M
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UniChem Compound Search for chemical match using the InChIKey DFEVXZSENXLXQQ-LYOQJJATSA-M
UniChem Connectivity Search for chemical match using the InChIKey DFEVXZSENXLXQQ-LYOQJJATSA-M