dioleoylphosphatidic acid   Click here for help

GtoPdb Ligand ID: 5512

Synonyms: dioleoyl phosphatidic acid | doPA
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 38
Topological polar surface area 129.17
Molecular weight 700.5
XLogP 14.91
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCCCCC=CCCCCCCCC(=O)OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)O
Isomeric SMILES CCCCCCCC/C=C\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)O
InChI InChI=1S/C39H73O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37H,3-16,21-36H2,1-2H3,(H2,42,43,44)/b19-17-,20-18-
InChI Key MHUWZNTUIIFHAS-CLFAGFIQSA-N
Classification Click here for help
Compound class Metabolite or derivative
IUPAC Name Click here for help
[1-[(Z)-octadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-octadec-9-enoate
Synonyms Click here for help
dioleoyl phosphatidic acid | doPA
Database Links Click here for help
CAS Registry No. 14268-17-8 (source: Scifinder)
ChEBI CHEBI:60427
GtoPdb PubChem SID 178102157
PubChem CID 9547172
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