6OU

[(2~{R})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-hexadecanoyloxy-propan-2-yl] (~{Z})-octadec-9-enoate

Created: 2016-05-24
Last modified:  2017-06-28

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count125
Chiral Atom Count1
Bond Count124
Aromatic Bond Count0
2D diagram of 6OU
Toggle HydrogenToggle Labels

Chemical Component Summary

Name[(2~{R})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-hexadecanoyloxy-propan-2-yl] (~{Z})-octadec-9-enoate
Systematic Name (OpenEye OEToolkits)[(2~{R})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-hexadecanoyloxy-propan-2-yl] (~{Z})-octadec-9-enoate
FormulaC39 H76 N O8 P
Molecular Weight717.996
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCC
SMILESOpenEye OEToolkits2.0.6CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCC
Canonical SMILESCACTVS3.385 CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCCCC
Canonical SMILESOpenEye OEToolkits2.0.6 CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI1.03 InChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37H,3-16,19-36,40H2,1-2H3,(H,43,44)/b18-17-/t37-/m1/s1
InChIKeyInChI1.03 FHQVHHIBKUMWTI-OTMQOFQLSA-N

Related Resource References

Resource NameReference
PubChem 59834030, 5283496
ChEBI CHEBI:73124, CHEBI:34083, CHEBI:73007