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	LMGP20059EHY
Common Name	PI(37:0/2:0)
Systematic Name	1-heptatriacontanoyl-2-acetyl-sn-glycero-3-phosphoinositol
Synonyms	PI(39:0); PI(37:0/2:0)
Exact Mass	908.6354 (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	C48H93O13P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoinositols [GP2005]
PubChem Compound ID (CID)	-
InChIKey	SGVQETNMSGFICF-UOTGAROJSA-N
InChI	InChI=1S/C48H93O13P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-2 4-25-26-27-28-29-30-31-32-33-34-35-36-37-42(50)58-38-41(60-40(2)49)39-59-62(56,5 7)61-48-46(54)44(52)43(51)45(53)47(48)55/h41,43-48,51-55H,3-39H2,1-2H3,(H,56,57) /t41-,43?,44-,45?,46?,47?,48-/m1/s1
SMILES	[C@]([H])(OC(C)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)