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 | |
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Formal Charge | 0 |
Atom Count | 134 |
Chiral Atom Count | 1 |
Bond Count | 133 |
Aromatic Bond Count | 0 |
Chemical Component Summary | |
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Name | (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate |
Synonyms | POPC |
Systematic Name (OpenEye OEToolkits) | [(2S)-3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxy-propyl] 2-(trimethylazaniumyl)ethyl phosphate |
Formula | C42 H82 N O8 P |
Molecular Weight | 760.076 |
Type | NON-POLYMER |
Chemical Descriptors | |||
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Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(OCC(OC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C)CCCCCCCCCCCCCCC |
SMILES | CACTVS | 3.370 | CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P]([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC |
SMILES | OpenEye OEToolkits | 1.7.0 | CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC |
Canonical SMILES | CACTVS | 3.370 | CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P]([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC |
Canonical SMILES | OpenEye OEToolkits | 1.7.0 | CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC |
InChI | InChI | 1.03 | 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 |
InChIKey | InChI | 1.03 | WTJKGGKOPKCXLL-PFDVCBLKSA-N |
Related Resource References
Resource Name | Reference |
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PubChem | 10908846 |