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AGA

Summary
Name:(1S)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PENTANOYLOXY)METHYL]ETHYL OCTANOATE
Synonyms:PHOSPHATIDYL GLYCEROL
Formula:C19 H36 O10 P
Formal charge:-1
Formula weight:455.457 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(2S)-2,3-dihydroxypropyl (2R)-2-(octanoyloxy)-3-(pentanoyloxy)propyl phosphate
OpenEye OEToolkits1.5.0[(2S)-2,3-dihydroxypropyl] [(2R)-2-octanoyloxy-3-pentanoyloxy-propyl] phosphate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(OC(COP([O-])(=O)OCC(O)CO)COC(=O)CCCC)CCCCCCC
InChIInChI1.03InChI=1S/C19H37O10P/c1-3-5-7-8-9-11-19(23)29-17(14-26-18(22)10-6-4-2)15-28-30(24,25)27-13-16(21)12-20/h16-17,20-21H,3-15H2,1-2H3,(H,24,25)/p-1/t16-,17+/m0/s1
InChIKeyInChI1.03UQSXQYRZHMGKIE-DLBZAZTESA-M
SMILES_CANONICALCACTVS3.385CCCCCCCC(=O)O[C@H](COC(=O)CCCC)CO[P]([O-])(=O)OC[C@@H](O)CO
SMILESCACTVS3.385CCCCCCCC(=O)O[CH](COC(=O)CCCC)CO[P]([O-])(=O)OC[CH](O)CO
SMILES_CANONICALOpenEye OEToolkits1.7.5CCCCCCCC(=O)O[C@H](COC(=O)CCCC)COP(=O)([O-])OC[C@H](CO)O
SMILESOpenEye OEToolkits1.7.5CCCCCCCC(=O)OC(COC(=O)CCCC)COP(=O)([O-])OCC(CO)O

222036

PDB entries from 2024-07-03

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