Chemical Components in the PDB

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PCF : Summary

Code

PCF

One-letter code

X

Molecule name

1,2-DIACYL-SN-GLYCERO-3-PHOSHOCHOLINE

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R)-2,3-bis(hexadecanoyloxy)propyl 2-(trimethylammonio)ethyl phosphate
OpenEye OEToolkits 1.5.0 [(2R)-2,3-di(hexadecanoyloxy)propyl] 2-trimethylazaniumylethyl phosphate

Formula

C40 H80 N O8 P

Formal charge

0

Molecular weight

734.039 Da

SMILES

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

IUPAC InChI

InChI=1S/C40H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3/t38-/m1/s1

IUPAC InChI key

KILNVBDSWZSGLL-KXQOOQHDSA-N
PCF

wwPDB Information

Atom count

130 (50 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-09-09

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned