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	LMGP20059ACQ
Common Name	PI(11:0/2:0)
Systematic Name	1-undecanoyl-2-acetyl-sn-glycero-3-phosphoinositol
Synonyms	PI(13:0); PI(11:0/2:0)
Exact Mass	544.2285 (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	C22H41O13P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoinositols [GP2005]
PubChem Compound ID (CID)	-
InChIKey	XZPSIGPSZJNRHT-UIZGQNEXSA-N
InChI	InChI=1S/C22H41O13P/c1-3-4-5-6-7-8-9-10-11-16(24)32-12-15(34-14(2)23)13-33-36(30 ,31)35-22-20(28)18(26)17(25)19(27)21(22)29/h15,17-22,25-29H,3-13H2,1-2H3,(H,30,3 1)/t15-,17?,18-,19?,20?,21?,22-/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(CCCCCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)