P3A

PHOSPHATIDYLGLYCEROL-PHOSPHOGLYCEROL

Created: 2005-04-25
Last modified:  2012-01-05

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Chemical Details

Formal Charge-2
Atom Count136
Chiral Atom Count3
Bond Count135
Aromatic Bond Count0
2D diagram of P3A
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Chemical Component Summary

NamePHOSPHATIDYLGLYCEROL-PHOSPHOGLYCEROL
Systematic Name (OpenEye OEToolkits)[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-oxido-phosphoryl]oxy-2-hydroxy-propyl] [(2R)-3-hexadecanoyloxy-2-[(Z)-hexadec-9-enoyl]oxy-propyl] phosphate
FormulaC41 H78 O15 P2
Molecular Weight872.997
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(OC(COP([O-])(=O)OCC(O)COP([O-])(=O)OCC(O)CO)COC(=O)CCCCCCCCCCCCCCC)CCCCCCC\C=C/CCCCCC
SMILESCACTVS3.385CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P]([O-])(=O)OC[CH](O)CO[P]([O-])(=O)OC[CH](O)CO)OC(=O)CCCCCCCC=CCCCCCC
SMILESOpenEye OEToolkits1.7.5CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(COP(=O)([O-])OCC(CO)O)O)OC(=O)CCCCCCCC=CCCCCCC
Canonical SMILESCACTVS3.385 CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P]([O-])(=O)OC[C@H](O)CO[P]([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C/CCCCCC
Canonical SMILESOpenEye OEToolkits1.7.5 CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](COP(=O)([O-])OC[C@H](CO)O)O)OC(=O)CCCCCCC/C=C\CCCCCC
InChIInChI1.03 InChI=1S/C41H80O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-40(45)51-35-39(56-41(46)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-55-58(49,50)54-34-38(44)33-53-57(47,48)52-32-37(43)31-42/h14,16,37-39,42-44H,3-13,15,17-36H2,1-2H3,(H,47,48)(H,49,50)/p-2/b16-14-/t37-,38+,39+/m0/s1
InChIKeyInChI1.03 LXWNXFZWWXODAH-XOLIOQKMSA-L

Related Resource References

Resource NameReference
PubChem 5289098