NKR

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

Created: 2010-11-05
Last modified:  2021-03-13

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Chemical Details

Formal Charge0
Atom Count72
Chiral Atom Count1
Bond Count71
Aromatic Bond Count0
2D diagram of NKR
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Chemical Component Summary

Name(2R)-2-hydroxy-3-(phosphonooxy)propyl (4Z,7E,10E,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Synonyms22:6 LPA; 1-docosahexaenoyl-lysophosphatidic acid
Systematic Name (OpenEye OEToolkits)[(2R)-2-hydroxy-3-phosphonooxy-propyl] (4Z,7E,10E,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
FormulaC25 H39 O7 P
Molecular Weight482.547
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=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
SMILESCACTVS3.370CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC[CH](O)CO[P](O)(O)=O
SMILESOpenEye OEToolkits1.7.0CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COP(=O)(O)O)O
Canonical SMILESCACTVS3.370 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 SMILESOpenEye OEToolkits1.7.0 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
InChIInChI1.03 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
InChIKeyInChI1.03 UWHSPTWBPTXYMF-WTFJZYGXSA-N

Related Resource References

Resource NameReference
PubChem 52950096