WU7

(4S,7S,17Z)-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~-phosphahexacos-17-en-1-aminium

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

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Chemical Details

Formal Charge1
Atom Count132
Chiral Atom Count2
Bond Count131
Aromatic Bond Count0
2D diagram of WU7
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Chemical Component Summary

Name(4S,7S,17Z)-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~-phosphahexacos-17-en-1-aminium
SynonymsN-oleoylsphingosine-1-phosphocholine; C18:1 Sphingomyelin
Systematic Name (OpenEye OEToolkits)trimethyl-[2-[[(~{E},2~{S},3~{S})-2-[[(~{Z})-octadec-9-enoyl]amino]-3-oxidanyl-octadec-4-enoxy]-oxidanyl-phosphoryl]oxyethyl]azanium
FormulaC41 H82 N2 O6 P
Molecular Weight730.073
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C(CCCCCCCCCC)CCC=[C@H]C(O)C(COP(OCC[N+](C)(C)C)(O)=O)NC(CCCCCCC[C@H]=CCCCCCCCC)=O
SMILESCACTVS3.385CCCCCCCCCCCCCC=C[CH](O)[CH](CO[P](O)(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCC=CCCCCCCCC
SMILESOpenEye OEToolkits2.0.7CCCCCCCCCCCCCC=CC(C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCC=CCCCCCCCC)O
Canonical SMILESCACTVS3.385 CCCCCCCCCCCCC\C=C\[C@H](O)[C@H](CO[P](O)(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCC\C=C/CCCCCCCC
Canonical SMILESOpenEye OEToolkits2.0.7 CCCCCCCCCCCCC/C=C/[C@@H]([C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCC/C=C\CCCCCCCC)O
InChIInChI1.03 InChI=1S/C41H81N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,32,34,39-40,44H,6-19,22-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/p+1/b21-20-,34-32+/t39-,40-/m0/s1
InChIKeyInChI1.03 NBEADXWAAWCCDG-MIWXFSMVSA-O

Related Resource References

Resource NameReference
PubChem 92044007