In-Silico Structure database (LMISSD)

MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMGP20079ELQ
Common Name	PA(39:0/2:0)
Systematic Name	1-nonatriacontanoyl-2-acetyl-sn-glycero-3-phosphate
Synonyms	PA(41:0); PA(39:0/2:0)
Exact Mass	774.6139 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C44H87O8P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphates [GP2007]
PubChem Compound ID (CID)	-
InChIKey	SXMMTNZYLMBGPH-VZUYHUTRSA-N
InChI	InChI=1S/C44H87O8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24 -25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-44(46)50-40-43(52-42(2)45)41-51-53 (47,48)49/h43H,3-41H2,1-2H3,(H2,47,48,49)/t43-/m1/s1
SMILES	[C@](COP(=O)(O)O)([H])(OC(C)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)