ChemSpider 2D Image | N-docosanoyl-14-methylhexadecasphingosine-1-phosphocholine | C44H89N2O6P

N-docosanoyl-14-methylhexadecasphingosine-1-phosphocholine

  • Molecular FormulaC44H89N2O6P
  • Average mass773.161 Da
  • Monoisotopic mass772.645813 Da
  • ChemSpider ID58168603

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 3 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2S,3R,4E)-2-(Docosanoylamino)-3-hydroxy-14-methyl-4-hexadecen-1-yl 2-(trimethylammonio)ethyl phosphate [ACD/IUPAC Name]
(2S,3R,4E)-2-(Docosanoylamino)-3-hydroxy-14-methyl-4-hexadecen-1-yl-2-(trimethylammonio)ethylphosphat [German] [ACD/IUPAC Name]
Ethanaminium, 2-[[hydroxy[[(2S,3R,4E)-3-hydroxy-14-methyl-2-[(1-oxodocosyl)amino]-4-hexadecen-1-yl]oxy]phosphinyl]oxy]-N,N,N-trimethyl-, inner salt [ACD/Index Name]
N-docosanoyl-14-methylhexadecasphingosine-1-phosphocholine
Phosphate de (2S,3R,4E)-2-(docosanoylamino)-3-hydroxy-14-méthyl-4-hexadécén-1-yle et de 2-(triméthylammonio)éthyle [French] [ACD/IUPAC Name]
(2S,3R,4E)-2-(docosanoylamino)-3-hydroxy-14-methylhexadec-4-en-1-yl 2-(trimethylazaniumyl)ethyl phosphate
N-docosanoyl-14-methylhexadecasphing-4-enine-1-phosphocholine
SM 39:1

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2 [DBID]
  • Miscellaneous

    • Chemical Class:

      A sphingomyelin 39:1 obtained by formal condensation of the carboxy group of docosanoic acid with the amino group of 14-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode < ital>Caenorhabditis elegans</ital>. ChEBI CHEBI:123356
      A sphingomyelin 39:1 obtained by formal condensation of the carboxy group of docosanoic acid with the amino group of 14-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode C aenorhabditis elegans. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:123356, CHEBI:123356

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 40
#Rule of 5 Violations: 2
ACD/LogP: 12.00
ACD/LogD (pH 5.5): 9.79
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 9451154.00
ACD/LogD (pH 7.4): 9.79
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 9451476.00
Polar Surface Area: 118 Å2
Polarizability:
Surface Tension:
Molar Volume:

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