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
GtoPdb PubChem SID 178103563
PubChem CID 73755252
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