Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

LPE : Summary

Code

LPE

One-letter code

X

Molecule name

1-O-OCTADECYL-SN-GLYCERO-3-PHOSPHOCHOLINE

Systematic names

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

Formula

C26 H57 N O6 P

Formal charge

1

Molecular weight

510.708 Da

SMILES

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

IUPAC InChI

InChI=1S/C26H56NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-31-24-26(28)25-33-34(29,30)32-23-21-27(2,3)4/h26,28H,5-25H2,1-4H3/p+1/t26-/m1/s1

IUPAC InChI key

XKBJVQHMEXMFDZ-AREMUKBSSA-O
LPE

wwPDB Information

Atom count

91 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-03-29

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned