Chemical Components in the PDB

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LPC : Summary

Code

LPC

One-letter code

X

Molecule name

[1-MYRISTOYL-GLYCEROL-3-YL]PHOSPHONYLCHOLINE

Systematic names

ProgramVersionName
ACDLabs 10.04 (4R,7R)-4,7-dihydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphatricosan-1-aminium 4-oxide
OpenEye OEToolkits 1.5.0 2-[hydroxy-[(2R)-2-hydroxy-3-tetradecanoyloxy-propoxy]phosphoryl]oxyethyl-trimethyl-azanium

Formula

C22 H47 N O7 P

Formal charge

1

Molecular weight

468.585 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(OCC(O)COP(=O)(OCC[N+](C)(C)C)O)CCCCCCCCCCCCC
SMILES CACTVS 3.341 CCCCCCCCCCCCCC(=O)OC[CH](O)CO[P](O)(=O)OCC[N+](C)(C)C
SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O
Canonical SMILES CACTVS 3.341 CCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@@](O)(=O)OCC[N+](C)(C)C
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)O

IUPAC InChI

InChI=1S/C22H46NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23(2,3)4/h21,24H,5-20H2,1-4H3/p+1/t21-/m1/s1

IUPAC InChI key

VXUOFDJKYGDUJI-OAQYLSRUSA-O
LPC

wwPDB Information

Atom count

78 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned