Chemical Components in the PDB

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NKR : Summary

Code

NKR

One-letter code

X

Molecule name

(2R)-2-hydroxy-3-(phosphonooxy)propyl (4Z,7E,10E,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

Synonyms

22:6 LPA, 1-docosahexaenoyl-lysophosphatidic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-2-hydroxy-3-(phosphonooxy)propyl (4Z,7E,10E,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
OpenEye OEToolkits 1.7.0 [(2R)-2-hydroxy-3-phosphonooxy-propyl] (4Z,7E,10E,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

Formula

C25 H39 O7 P

Formal charge

0

Molecular weight

482.547 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(OCC(O)COC(=O)CC\C=C/C/C=C/C/C=C/C\C=C/C\C=C/C\C=C/CC)(O)O
SMILES CACTVS 3.370 CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC[CH](O)CO[P](O)(O)=O
SMILES OpenEye OEToolkits 1.7.0 CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COP(=O)(O)O)O
Canonical SMILES CACTVS 3.370 CC/C=C\C\C=C/C/C=C\C\C=C\C\C=C\C\C=C/CCC(=O)OC[C@@H](O)CO[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 CC/C=C\C/C=C\C/C=C\C/C=C/C/C=C/C/C=C\CCC(=O)OC[C@H](COP(=O)(O)O)O

IUPAC InChI

InChI=1S/C25H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(27)31-22-24(26)23-32-33(28,29)30/h3-4,6-7,9-10,12-13,15-16,18-19,24,26H,2,5,8,11,14,17,20-23H2,1H3,(H2,28,29,30)/b4-3-,7-6-,10-9-,13-12+,16-15+,19-18-/t24-/m1/s1

IUPAC InChI key

UWHSPTWBPTXYMF-WTFJZYGXSA-N
NKR

wwPDB Information

Atom count

72 (33 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