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Ethanaminium,2-[[[[(2S,3R,4E)-2-amino-3-hydroxy-4-octadecen-1-yl]oxy]hydroxyphosphinyl]oxy]-N,N,N-trimethyl-,inner salt (1670-26-4)

Identification
Name:Ethanaminium,2-[[[[(2S,3R,4E)-2-amino-3-hydroxy-4-octadecen-1-yl]oxy]hydroxyphosphinyl]oxy]-N,N,N-trimethyl-,inner salt
Synonyms:Choline,hydroxide, 2-amino-3-hydroxy-4-octadecenyl hydrogen phosphate, inner salt,(E)-D-erythro- (8CI); Ethanaminium,2-[[[(2-amino-3-hydroxy-4-octadecenyl)oxy]hydroxyphosphinyl]oxy]-N,N,N-trimethyl-,inner salt, [R-[R*,S*-(E)]]-; Ethanaminium,2-[[[[(2S,3R,4E)-2-amino-3-hydroxy-4-octadecenyl]oxy]hydroxyphosphinyl]oxy]-N,N,N-trimethyl-,inner salt (9CI); C18-Sphingosine phosphocholine; Lysosphingomyelin;Sphingenyl-1-phosphorylcholine; Sphingosylphosphorylcholine;erythro-Sphingosylphosphorylcholine
CAS:1670-26-4
Molecular Formula: C23H49 N2 O5 P
Molecular Weight: 464.62
InChI: InChI=1/C23H49N2O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)22(24)21-30-31(27,28)29-20-19-25(2,3)4/h17-18,22-23,26H,5-16,19-21,24H2,1-4H3/b18-17+/t22-,23+/m0/s1
Molecular Structure: (C23H49N2O5P) Choline,hydroxide, 2-amino-3-hydroxy-4-octadecenyl hydrogen phosphate, inner salt,(E)-D-erythro- (8C...
Properties
Specification:

The D-Erythro-sphingosylphosphorylcholine, with the cas registry number 1670-26-4, has the systematic name of (2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl 2-(trimethylammonio)ethyl phosphate. It is a kind of light yellow power, and should be stored at -20°C. And it belongs to the following product categories: Chemical Activators; Activators; Fatty Acid Derivatives & Lipids; Glycerols; Inhibitors; Protein Kinase Inhibitors and Activators. The molecular formula of the chemical is C23H49N2O5P.

The characteristics of this chemical are as followings: (1)ACD/LogP: 1.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 41; (6)ACD/BCF (pH 7.4): 216; (7)ACD/KOC (pH 5.5): 438; (8)ACD/KOC (pH 7.4): 2327; (9)#H bond acceptors: 7; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 23; (12)Polar Surface Area: 114.65 Å2.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: N(CCC)CCCC
(2)InChI: InChI=1/C7H17N/c1-3-5-7-8-6-4-2/h8H,3-7H2,1-2H3
(3)InChIKey: CWYZDPHNAGSFQB-UHFFFAOYAU

Storage Temperature: −20°C
Color: light yellow
Usage:Involved in cell regulation, and transmembrane signaling. A putative lipid second messenger, connected via Protein Kinase C to the phosphatidylinositol-derived second messengers for signal transduction.
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