Chemical Components in the PDB

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NKO : Summary

Code

NKO

One-letter code

X

Molecule name

(2R)-2-hydroxy-3-(phosphonooxy)propyl hexadecanoate

Synonyms

16:0 LPA, palmitoyl lysophosphatidic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-2-hydroxy-3-(phosphonooxy)propyl hexadecanoate
OpenEye OEToolkits 1.7.0 [(2R)-2-hydroxy-3-phosphonooxy-propyl] hexadecanoate

Formula

C19 H39 O7 P

Formal charge

0

Molecular weight

410.483 Da

SMILES

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

IUPAC InChI

InChI=1S/C19H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)25-16-18(20)17-26-27(22,23)24/h18,20H,2-17H2,1H3,(H2,22,23,24)/t18-/m1/s1

IUPAC InChI key

YNDYKPRNFWPPFU-GOSISDBHSA-N
NKO

wwPDB Information

Atom count

66 (27 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