L9R

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

Created:	2010-03-19
Last modified:	2021-03-01

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4 entries where L9R is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	140
Chiral Atom Count	1
Bond Count	139
Aromatic Bond Count	0

2D diagram of L9R

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Chemical Component Summary
Name	(2S)-3-(octadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate
Synonyms	1-stearoyl-2-oleoyl-sn-glycero-3-phosphocholine
Systematic Name (OpenEye OEToolkits)	[(2S)-3-octadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxy-propyl] 2-(trimethylazaniumyl)ethyl phosphate
Formula	C₄₄ H₈₆ N O₈ P
Molecular Weight	788.129
Type	NON-POLYMER

Chemical Descriptors
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)CCCCCCCCCCCCCCCCC
SMILES	CACTVS	3.370	CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P]([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC
SMILES	OpenEye OEToolkits	1.7.0	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC
Canonical SMILES	CACTVS	3.370	CCCCCCCCCCCCCCCCCC(=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	CCCCCCCCCCCCCCCCCC(=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/C44H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h21,23,42H,6-20,22,24-41H2,1-5H3/b23-21-/t42-/m0/s1
InChIKey	InChI	1.03	ATHVAWFAEPLPPQ-FLHXZNPISA-N

Related Resource References

Resource Name	Reference
PubChem	12962235

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.