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	LMGP06019FGY
Common Name	PI(37:0/37:0)
Systematic Name	1-2-di-heptatriacontanoyl-sn-glycero-3-phosphoinositol
Synonyms	PI(74:0); PI(37:0/37:0)
Exact Mass	1399.1831 (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	C83H163O13P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositols [GP06]
Sub Class	Diacylglycerophosphoinositols [GP0601]
PubChem Compound ID (CID)	-
InChIKey	WBYYWFRXUIERGG-CVVXTAEKSA-N
InChI	InChI=1S/C83H163O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41- 43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-76(84)93-73-75(74-94-97(91,92)96-83 -81(89)79(87)78(86)80(88)82(83)90)95-77(85)72-70-68-66-64-62-60-58-56-54-52-50-4 8-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h75,78-83,86- 90H,3-74H2,1-2H3,(H,91,92)/t75-,78?,79-,80?,81?,82?,83-/m1/s1
SMILES	[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H ](O)C(O)C(O)C1O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)