Chemical Components in the PDB

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PC8 : Summary

Code

PC8

One-letter code

X

Molecule name

1,2-DIOCTANOYL-SN-GLYCERO-3-PHOSPHOCHOLINE

Systematic names

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

Formula

C24 H49 N O8 P

Formal charge

1

Molecular weight

510.622 Da

SMILES

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

IUPAC InChI

InChI=1S/C24H48NO8P/c1-6-8-10-12-14-16-23(26)30-20-22(33-24(27)17-15-13-11-9-7-2)21-32-34(28,29)31-19-18-25(3,4)5/h22H,6-21H2,1-5H3/p+1/t22-/m1/s1

IUPAC InChI key

YHIXRNNWDBPKPW-JOCHJYFZSA-O
PC8

wwPDB Information

Atom count

83 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-07-27

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned