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	LMGP04019ETM
Common Name	PG(27:0/27:0)
Systematic Name	1-2-di-heptacosanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)
Synonyms	PG(54:0); PG(27:0/27:0)
Exact Mass	1030.8541 (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	C60H119O10P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerols [GP04]
Sub Class	Diacylglycerophosphoglycerols [GP0401]
PubChem Compound ID (CID)	-
InChIKey	ONSUYKXRBUJZAN-GMXNEKCESA-N
InChI	InChI=1S/C60H119O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41- 43-45-47-49-51-59(63)67-55-58(56-69-71(65,66)68-54-57(62)53-61)70-60(64)52-50-48 -46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h57-58,61-62H, 3-56H2,1-2H3,(H,65,66)/t57-,58+/m0/s1
SMILES	[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCC CCCCCCCCCCCCC)=O)(=O)O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)