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	LMGP04019EFM
Common Name	PG(25:0/25:0)
Systematic Name	1-2-di-pentacosanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)
Synonyms	PG(50:0); PG(25:0/25:0)
Exact Mass	974.7915 (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	C56H111O10P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerols [GP04]
Sub Class	Diacylglycerophosphoglycerols [GP0401]
PubChem Compound ID (CID)	-
InChIKey	AGUMRUVJWWBYCF-ZOAUSRBZSA-N
InChI	InChI=1S/C56H111O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41- 43-45-47-55(59)63-51-54(52-65-67(61,62)64-50-53(58)49-57)66-56(60)48-46-44-42-40 -38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h53-54,57-58H,3-52H2,1-2H3 ,(H,61,62)/t53-,54+/m0/s1
SMILES	[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCC CCCCCCCCC)=O)(=O)O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)