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	LMGP20069AQR
Common Name	PG(16:0/4:0)
Systematic Name	1-hexadecanoyl-2-butyryl-sn-glycero-3-phospho-(1'-sn-glycerol)
Synonyms	PG(20:0); PG(16:0/4:0)
Exact Mass	554.3220 (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	C26H51O10P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoglycerols [GP2006]
PubChem Compound ID (CID)	-
InChIKey	ONTYRVMTLWJCIE-BJKOFHAPSA-N
InChI	InChI=1S/C26H51O10P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-25(29)33-21-24(36-26( 30)17-4-2)22-35-37(31,32)34-20-23(28)19-27/h23-24,27-28H,3-22H2,1-2H3,(H,31,32)/ t23-,24+/m0/s1
SMILES	[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCC)=O)COC(CCCCCCCCCCCCCCC)=O)(=O)O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)