PGT

(1S)-2-{[{[(2R)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL STEARATE

Created: 2006-07-06
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count130
Chiral Atom Count3
Bond Count129
Aromatic Bond Count0
2D diagram of PGT
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Chemical Component Summary

Name(1S)-2-{[{[(2R)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL STEARATE
SynonymsPHOSPHATIDYLGLYCEROL; 1-PALMITOYL-2-OLEOYL-SN-GLYCERO-3-[PHOSPHO-RAC-(1-GLYCEROL)](SODIUM SALT)
Systematic Name (OpenEye OEToolkits)[(2S)-1-[[(2R)-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-3-hexadecanoyloxy-propan-2-yl] octadecanoate
FormulaC40 H79 O10 P
Molecular Weight751.023
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(OCC(O)CO)O)CCCCCCCCCCCCCCC
SMILESCACTVS3.341CCCCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCCCCCCCCC)CO[P](O)(=O)OC[CH](O)CO
SMILESOpenEye OEToolkits1.5.0CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)O
Canonical SMILESCACTVS3.341 CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@](O)(=O)OC[C@H](O)CO
Canonical SMILESOpenEye OEToolkits1.5.0 CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@@](=O)(O)OC[C@@H](CO)O
InChIInChI1.03 InChI=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
InChIKeyInChI1.03 KBPVYRBBONZJHF-AMAPPZPBSA-N

Related Resource References

Resource NameReference
PubChem 16040248