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	LMGP06019ETM
Common Name	PI(27:0/27:0)
Systematic Name	1-2-di-heptacosanoyl-sn-glycero-3-phosphoinositol
Synonyms	PI(54:0); PI(27:0/27:0)
Exact Mass	1118.8701 (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	C63H123O13P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositols [GP06]
Sub Class	Diacylglycerophosphoinositols [GP0601]
PubChem Compound ID (CID)	-
InChIKey	UJDUZNVOKQEHDE-AYRVMPQBSA-N
InChI	InChI=1S/C63H123O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41- 43-45-47-49-51-56(64)73-53-55(54-74-77(71,72)76-63-61(69)59(67)58(66)60(68)62(63 )70)75-57(65)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/h55,58-63,66-70H,3-54H2,1-2H3,(H,71,72)/t55-,58?,59-,60?,61?,62?,63-/m1/s 1
SMILES	[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C( O)C1O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)