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	LMGP20059AAG
Common Name	PI(10:0/13:2(9E,11E)(13Ke))
Systematic Name	1-decanoyl-2-(13-oxo-9E,11E-tridecedienoyl)-sn-glycero-3-phosphoinositol
Synonyms	PI(23:2(Ke)); PI(10:0/13:2(Ke))
Exact Mass	694.3329 (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	C32H55O14P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoinositols [GP2005]
PubChem Compound ID (CID)	-
InChIKey	VPZHGZLZKVWPSP-IVXBRWOPSA-N
InChI	InChI=1S/C32H55O14P/c1-2-3-4-5-10-13-16-19-25(34)43-22-24(45-26(35)20-17-14-11-8 -6-7-9-12-15-18-21-33)23-44-47(41,42)46-32-30(39)28(37)27(36)29(38)31(32)40/h9,1 2,15,18,21,24,27-32,36-40H,2-8,10-11,13-14,16-17,19-20,22-23H2,1H3,(H,41,42)/b12 -9+,18-15+/t24-,27?,28-,29?,30?,31?,32-/m1/s1
SMILES	[C@]([H])(OC(CCCCCCC/C=C/C=C/C=O)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)C OC(CCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)