RCSB PDB - POV Ligand Summary Page

POV

(2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate

Created: 2010-03-17
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count134
Chiral Atom Count1
Bond Count133
Aromatic Bond Count0
2D diagram of POV

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Chemical Component Summary

Name(2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate
SynonymsPOPC
Systematic Name (OpenEye OEToolkits)[(2S)-3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxy-propyl] 2-(trimethylazaniumyl)ethyl phosphate
FormulaC42 H82 N O8 P
Molecular Weight760.076
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(OCC(OC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C)CCCCCCCCCCCCCCC
SMILESCACTVS3.370CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P]([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC
SMILESOpenEye OEToolkits1.7.0CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC
Canonical SMILESCACTVS3.370 CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P]([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC
Canonical SMILESOpenEye OEToolkits1.7.0 CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI1.03 InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m0/s1
InChIKeyInChI1.03 WTJKGGKOPKCXLL-PFDVCBLKSA-N

Related Resource References

Resource NameReference
PubChem 10908846