PGK

(1R)-2-{[{[(2R)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (9S,10S)-9,10-DIBROMOOCTADECANOATE

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

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Chemical Details

Formal Charge0
Atom Count130
Chiral Atom Count5
Bond Count129
Aromatic Bond Count0
2D diagram of PGK
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Chemical Component Summary

Name(1R)-2-{[{[(2R)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (9S,10S)-9,10-DIBROMOOCTADECANOATE
SynonymsDIBROMINATED PHOSPHATIDYLGLYCEROL; 1-PALMITOYL-2-STEAROYL(9,10-DIBROMO)-SN-GLYCERO-3-[PHOSPHO-RAC-(1-GLYCEROL)] (SODIUM SALT)
Systematic Name (OpenEye OEToolkits)[(2R)-1-[[(2R)-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-3-hexadecanoyloxy-propan-2-yl] (9S,10S)-9,10-dibromooctadecanoate
FormulaC40 H77 Br2 O10 P
Molecular Weight908.815
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04BrC(CCCCCCCC)C(Br)CCCCCCCC(=O)OC(COP(=O)(OCC(O)CO)O)COC(=O)CCCCCCCCCCCCCCC
SMILESCACTVS3.341CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](O)CO)OC(=O)CCCCCCC[CH](Br)[CH](Br)CCCCCCCC
SMILESOpenEye OEToolkits1.5.0CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCC(C(CCCCCCCC)Br)Br
Canonical SMILESCACTVS3.341 CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](O)(=O)OC[C@H](O)CO)OC(=O)CCCCCCC[C@H](Br)[C@@H](Br)CCCCCCCC
Canonical SMILESOpenEye OEToolkits1.5.0 CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@@H](CO)O)OC(=O)CCCCCCC[C@@H]([C@H](CCCCCCCC)Br)Br
InChIInChI1.03 InChI=1S/C40H77Br2O10P/c1-3-5-7-9-11-12-13-14-15-16-17-21-25-29-39(45)49-33-36(34-51-53(47,48)50-32-35(44)31-43)52-40(46)30-26-22-18-20-24-28-38(42)37(41)27-23-19-10-8-6-4-2/h35-38,43-44H,3-34H2,1-2H3,(H,47,48)/t35-,36-,37+,38+/m1/s1
InChIKeyInChI1.03 SZYLEOPJERUXOZ-RNATXAOGSA-N

Related Resource References

Resource NameReference
PubChem 16040249