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	LMGP06019FCA
Common Name	PI(35:0/35:0)
Systematic Name	1-2-di-pentatriacontanoyl-sn-glycero-3-phosphoinositol
Synonyms	PI(70:0); PI(35:0/35:0)
Exact Mass	1343.1205 (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	C79H155O13P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositols [GP06]
Sub Class	Diacylglycerophosphoinositols [GP0601]
PubChem Compound ID (CID)	-
InChIKey	MTEPUFPVVPJHKP-PDTSRNHFSA-N
InChI	InChI=1S/C79H155O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41- 43-45-47-49-51-53-55-57-59-61-63-65-67-72(80)89-69-71(70-90-93(87,88)92-79-77(85 )75(83)74(82)76(84)78(79)86)91-73(81)68-66-64-62-60-58-56-54-52-50-48-46-44-42-4 0-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h71,74-79,82-86H,3-70H2,1 -2H3,(H,87,88)/t71-,74?,75-,76?,77?,78?,79-/m1/s1
SMILES	[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H]( O)C(O)C(O)C1O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)