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	LMGP20079APY
Common Name	PA(16:0/2:0)
Systematic Name	1-hexadecanoyl-2-acetyl-sn-glycero-3-phosphate
Synonyms	PA(18:0); PA(16:0/2:0)
Exact Mass	452.2539 (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	C21H41O8P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphates [GP2007]
PubChem Compound ID (CID)	-
InChIKey	IBIJJQWNOAARDX-HXUWFJFHSA-N
InChI	InChI=1S/C21H41O8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(23)27-17-20(29-19(2) 22)18-28-30(24,25)26/h20H,3-18H2,1-2H3,(H2,24,25,26)/t20-/m1/s1
SMILES	[C@](COP(=O)(O)O)([H])(OC(C)=O)COC(CCCCCCCCCCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)