NKQ

(2R)-2-hydroxy-3-(phosphonooxy)propyl (9E,12Z,15Z)-octadeca-9,12,15-trienoate

Created:	2010-11-05
Last modified:	2020-06-05

Find Related PDB Entry
1 entries where NKQ is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	66
Chiral Atom Count	1
Bond Count	65
Aromatic Bond Count	0

2D diagram of NKQ

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(2R)-2-hydroxy-3-(phosphonooxy)propyl (9E,12Z,15Z)-octadeca-9,12,15-trienoate
Synonyms	18:3 LPA, 1-linolenoyl-lysophosphatidic acid
Systematic Name (OpenEye OEToolkits)	[(2R)-2-hydroxy-3-phosphonooxy-propyl] (9E,12Z,15Z)-octadeca-9,12,15-trienoate
Formula	C₂₁ H₃₇ O₇ P
Molecular Weight	432.488
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=P(OCC(O)COC(=O)CCCCCCC/C=C/C\C=C/C\C=C/CC)(O)O
SMILES	CACTVS	3.370	CCC=CCC=CCC=CCCCCCCCC(=O)OC[CH](O)CO[P](O)(O)=O
SMILES	OpenEye OEToolkits	1.7.0	CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)O)O
Canonical SMILES	CACTVS	3.370	CC/C=C\C\C=C/C/C=C/CCCCCCCC(=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/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)O
InChI	InChI	1.03	InChI=1S/C21H37O7P/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/h3-4,6-7,9-10,20,22H,2,5,8,11-19H2,1H3,(H2,24,25,26)/b4-3-,7-6-,10-9+/t20-/m1/s1
InChIKey	InChI	1.03	DVNZKWQUAXJYGB-ZGDPLQDRSA-N

Related Resource References

Resource Name	Reference
PubChem	52947682

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.