ChemSpider 2D Image | (2S,3R)-3-Hydroxy-2-[(11Z)-11-octadecenoylamino]octadecyl 2-(trimethylammonio)ethyl phosphate | C41H83N2O6P

(2S,3R)-3-Hydroxy-2-[(11Z)-11-octadecenoylamino]octadecyl 2-(trimethylammonio)ethyl phosphate

  • Molecular FormulaC41H83N2O6P
  • Average mass731.081 Da
  • Monoisotopic mass730.598877 Da
  • ChemSpider ID35032398
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(2S,3R)-3-Hydroxy-2-[(11Z)-11-octadecenoylamino]octadecyl 2-(trimethylammonio)ethyl phosphate [ACD/IUPAC Name]
(2S,3R)-3-Hydroxy-2-[(11Z)-11-octadecenoylamino]octadecyl-2-(trimethylammonio)ethylphosphat [German] [ACD/IUPAC Name]
Ethanaminium, 2-[[hydroxy[[(2S,3R)-3-hydroxy-2-[[(11Z)-1-oxo-11-octadecen-1-yl]amino]octadecyl]oxy]phosphinyl]oxy]-N,N,N-trimethyl-, inner salt [ACD/Index Name]
Phosphate de (2S,3R)-3-hydroxy-2-[(11Z)-11-octadecenoylamino]octadécyle et de 2-(triméthylammonio)éthyle [French] [ACD/IUPAC Name]
(2-{[(2S,3R)-3-hydroxy-2-[(11Z)-octadec-11-enamido]octadecyl phosphonato]oxy}ethyl)trimethylazanium
(2S,3R)-3-hydroxy-2-{[(11Z)-octadec-11-enoyl]amino}octadecyl 2-(trimethylazaniumyl)ethyl phosphate
http://www.hmdb.ca/metabolites/HMDB0012088
https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:134073
N-(9Z-Octadecenoyl)-sphinganine-1-phosphocholine
N-[(11Z)-octadecenoyl]dihydrosphingosine-1-phosphocholine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Miscellaneous
    • Chemical Class:

      An <element>N</element>-octadecenoylsphinganine-1-phosphocholine obtained by formal condensation of the carboxy group of (11<stereo>Z</stereo>)-octadecenoic acid with the amino group of sphinganine-1- phosphocholine. ChEBI CHEBI:134073
      An N-octadecenoylsphinganine-1-phosphocholine obtained by formal condensation of the carboxy group of (11Z)-octadecenoic acid with the amino group of sphinganine-1-; phosphocholine. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:134073

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

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: 38
#Rule of 5 Violations: 2
ACD/LogP: 10.20
ACD/LogD (pH 5.5): 8.73
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 2507896.75
ACD/LogD (pH 7.4): 8.73
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 2507984.75
Polar Surface Area: 118 Å2
Polarizability:
Surface Tension:
Molar Volume:

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