WUA

(4R,7S)-4-hydroxy-7-[(1S,2E)-1-hydroxyhexadec-2-en-1-yl]-N,N,N-trimethyl-4,9-dioxo-3,5-dioxa-8-aza-4lambda~5~-phosphadotriacontan-1-aminium

Created: 2020-11-13
Last modified:  2021-05-05

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Chemical Details

Formal Charge1
Atom Count152
Chiral Atom Count2
Bond Count151
Aromatic Bond Count0
2D diagram of WUA
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Chemical Component Summary

Name(4R,7S)-4-hydroxy-7-[(1S,2E)-1-hydroxyhexadec-2-en-1-yl]-N,N,N-trimethyl-4,9-dioxo-3,5-dioxa-8-aza-4lambda~5~-phosphadotriacontan-1-aminium
SynonymsN-lignoceroylsphingosine-1-phosphocholine; C24 Sphingomyelin
Systematic Name (OpenEye OEToolkits)trimethyl-[2-[oxidanyl-[(~{E},2~{S},3~{S})-3-oxidanyl-2-(tetracosanoylamino)octadec-4-enoxy]phosphoryl]oxyethyl]azanium
FormulaC47 H96 N2 O6 P
Molecular Weight816.249
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01[N+](C)(CCOP(OCC(C(\C=C\CCCCCCCCCCCCC)O)NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)(O)=O)(C)C
SMILESCACTVS3.385CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO[P](O)(=O)OCC[N+](C)(C)C)[CH](O)C=CCCCCCCCCCCCCC
SMILESOpenEye OEToolkits2.0.7CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(C=CCCCCCCCCCCCCC)O
Canonical SMILESCACTVS3.385 CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[P](O)(=O)OCC[N+](C)(C)C)[C@@H](O)\C=C\CCCCCCCCCCCCC
Canonical SMILESOpenEye OEToolkits2.0.7 CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@H](/C=C/CCCCCCCCCCCCC)O
InChIInChI1.03 InChI=1S/C47H95N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2/h38,40,45-46,50H,6-37,39,41-44H2,1-5H3,(H-,48,51,52,53)/p+1/b40-38+/t45-,46-/m0/s1
InChIKeyInChI1.03 QEDPUVGSSDPBMD-ZVBYXNGSSA-O

Related Resource References

Resource NameReference
PubChem 125290754