Record Information
Version1.0
StatusDetected and Quantified
Creation Date2023-02-02 23:59:25 UTC
Update Date2023-02-02 23:59:25 UTC
Metabolite IDMMDBc0060166
Metabolite Identification
Common NameLysoPC(20:5(5Z,8Z,11Z,14Z,17Z)/0:0)
DescriptionLysoPC(20:5(5Z,8Z,11Z,14Z,17Z)) belongs to the class of organic compounds known as 1-acyl-sn-glycero-3-phosphocholines. These are glycerophosphocholines in which the glycerol is esterified with a fatty acid at O-1 position, and linked at position 3 to a phosphocholine. LysoPC(20:5(5Z,8Z,11Z,14Z,17Z)) is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
SynonymsNot Available
Molecular FormulaC28H48NO7P
Average Mass541.657
Monoisotopic Mass541.316839407
IUPAC Name(2-{[(2R)-2-hydroxy-3-(icosa-5,8,11,14,17-pentaenoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
Traditional Name(2-{[(2R)-2-hydroxy-3-(icosa-5,8,11,14,17-pentaenoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(COC(=O)CCCC=CCC=CCC=CCC=CCC=CCC)COP([O-])(=O)OCC[N+](C)(C)C
InChI Identifier
InChI=1S/C28H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)34-25-27(30)26-36-37(32,33)35-24-23-29(2,3)4/h6-7,9-10,12-13,15-16,18-19,27,30H,5,8,11,14,17,20-26H2,1-4H3/t27-/m1/s1
InChI KeyPDIGSOAOQOXRDU-HHHXNRCGSA-N