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PGT

Summary
Name:(1S)-2-{[{[(2R)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL STEARATE
Synonyms:PHOSPHATIDYLGLYCEROL
1-PALMITOYL-2-OLEOYL-SN-GLYCERO-3-[PHOSPHO-RAC-(1-GLYCEROL)](SODIUM SALT)
Formula:C40 H79 O10 P
Formal charge:0
Formula weight:751.023 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(1S)-2-{[(S)-{[(2R)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl octadecanoate
OpenEye OEToolkits1.5.0[(2S)-1-[[(2R)-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-3-hexadecanoyloxy-propan-2-yl] octadecanoate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(OCC(O)CO)O)CCCCCCCCCCCCCCC
SMILES_CANONICALCACTVS3.341CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@](O)(=O)OC[C@H](O)CO
SMILESCACTVS3.341CCCCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCCCCCCCCC)CO[P](O)(=O)OC[CH](O)CO
SMILES_CANONICALOpenEye OEToolkits1.5.0CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@@](=O)(O)OC[C@@H](CO)O
SMILESOpenEye OEToolkits1.5.0CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)O
InChIInChI1.03InChI=1S/C40H79O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h37-38,41-42H,3-36H2,1-2H3,(H,45,46)/t37-,38+/m1/s1
InChIKeyInChI1.03KBPVYRBBONZJHF-AMAPPZPBSA-N

221716

PDB entries from 2024-06-26

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