Chemical Components in the PDB

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P1O : Summary

Code

P1O

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C28 H57 N O8 P

Formal charge

1

Molecular weight

566.728 Da

SMILES

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

IUPAC InChI

InChI=1S/C28H56NO8P/c1-6-8-10-12-14-16-18-20-27(30)34-24-26(25-36-38(32,33)35-23-22-29(3,4)5)37-28(31)21-19-17-15-13-11-9-7-2/h26H,6-25H2,1-5H3/p+1/t26-/m1/s1

IUPAC InChI key

MLKLDGSYMHFAOC-AREMUKBSSA-O
P1O

wwPDB Information

Atom count

95 (38 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