3XU

(4S,7S,23Z)-4-hydroxy-7-[(1S,2Z)-1-hydroxyhexadec-2-en-1-yl]-N,N,N-trimethyl-9-oxo-3,5-dioxa-8-aza-4-phosphadotriacont- 23-en-1-aminium 4-oxide

Created: 2014-12-08
Last modified:  2020-06-05

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Chemical Details

Formal Charge1
Atom Count150
Chiral Atom Count2
Bond Count149
Aromatic Bond Count0
2D diagram of 3XU
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Chemical Component Summary

Name(4S,7S,23Z)-4-hydroxy-7-[(1S,2Z)-1-hydroxyhexadec-2-en-1-yl]-N,N,N-trimethyl-9-oxo-3,5-dioxa-8-aza-4-phosphadotriacont- 23-en-1-aminium 4-oxide
SynonymsN_nervonoyl_D_erythro_sphingosylphosphorylcholine
Systematic Name (OpenEye OEToolkits)trimethyl-[2-[oxidanyl-[(Z,2S,3S)-3-oxidanyl-2-[[(Z)-tetracos-15-enoyl]amino]octadec-4-enoxy]phosphoryl]oxyethyl]azanium
FormulaC47 H94 N2 O6 P
Molecular Weight814.233
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=P(OCC(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)C(O)\C=C/CCCCCCCCCCCCC)(OCC[N+](C)(C)C)O
SMILESCACTVS3.385CCCCCCCCCCCCCC=C[CH](O)[CH](CO[P](O)(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC
SMILESOpenEye OEToolkits1.9.2CCCCCCCCCCCCCC=CC(C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)O
Canonical SMILESCACTVS3.385 CCCCCCCCCCCCC\C=C/[C@H](O)[C@H](CO[P](O)(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC
Canonical SMILESOpenEye OEToolkits1.9.2 CCCCCCCCCCCCC/C=C\[C@@H]([C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)O
InChIInChI1.03 InChI=1S/C47H93N2O6P/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/h20-21,38,40,45-46,50H,6-19,22-37,39,41-44H2,1-5H3,(H-,48,51,52,53)/p+1/b21-20-,40-38-/t45-,46-/m0/s1
InChIKeyInChI1.03 WKZHECFHXLTOLJ-SSBLBVCXSA-O

Related Resource References

Resource NameReference
PubChem 86765410