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	LMGP06019CLB
Common Name	PI(20:1(11E)/11:0)
Systematic Name	1-(11E-eicosenoyl)-2-undecanoyl-sn-glycero-3-phosphoinositol
Synonyms	PI(31:1); PI(11:0_20:1)
Exact Mass	794.4945 (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	C40H75O13P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositols [GP06]
Sub Class	Diacylglycerophosphoinositols [GP0601]
PubChem Compound ID (CID)	-
InChIKey	AQWFKDRTSIODPJ-ZKNAMFAISA-N
InChI	InChI=1S/C40H75O13P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-24-26-28-33(41)5 0-30-32(52-34(42)29-27-25-22-12-10-8-6-4-2)31-51-54(48,49)53-40-38(46)36(44)35(4 3)37(45)39(40)47/h15-16,32,35-40,43-47H,3-14,17-31H2,1-2H3,(H,48,49)/b16-15+/t32 -,35?,36-,37?,38?,39?,40-/m1/s1
SMILES	[C@]([H])(OC(CCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCCCC CCC/C=C/CCCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)