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	LMGP04019EHY
Common Name	PG(26:0/26:0)
Systematic Name	1-2-di-hexacosanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)
Synonyms	PG(52:0); PG(26:0/26:0)
Exact Mass	1002.8228 (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	C58H115O10P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerols [GP04]
Sub Class	Diacylglycerophosphoglycerols [GP0401]
PubChem Compound ID (CID)	-
InChIKey	LELZGAAHWZTNDO-KKQLDWOFSA-N
InChI	InChI=1S/C58H115O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41- 43-45-47-49-57(61)65-53-56(54-67-69(63,64)66-52-55(60)51-59)68-58(62)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/h55-56,59-60H,3-54H2 ,1-2H3,(H,63,64)/t55-,56+/m0/s1
SMILES	[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCC CCCCCCCCCCC)=O)(=O)O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)