Chemical Components in the PDB

pdbe.org/chem
spacer

NKP : Summary

Code

NKP

One-letter code

X

Molecule name

(2R)-2-hydroxy-3-(phosphonooxy)propyl (9E)-octadec-9-enoate

Synonyms

18:1 LPA, oleoyl lysophosphatidic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-2-hydroxy-3-(phosphonooxy)propyl (9E)-octadec-9-enoate
OpenEye OEToolkits 1.7.0 [(2R)-2-hydroxy-3-phosphonooxy-propyl] (E)-octadec-9-enoate

Formula

C21 H41 O7 P

Formal charge

0

Molecular weight

436.52 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(OCC(O)COC(=O)CCCCCCC/C=C/CCCCCCCC)(O)O
SMILES CACTVS 3.370 CCCCCCCCC=CCCCCCCCC(=O)OC[CH](O)CO[P](O)(O)=O
SMILES OpenEye OEToolkits 1.7.0 CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)O)O
Canonical SMILES CACTVS 3.370 CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](O)CO[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)O

IUPAC InChI

InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h9-10,20,22H,2-8,11-19H2,1H3,(H2,24,25,26)/b10-9+/t20-/m1/s1

IUPAC InChI key

WRGQSWVCFNIUNZ-SQUSKLHYSA-N
NKP

wwPDB Information

Atom count

70 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-11-05

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned