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	LMGP20059ADO
Common Name	PI(11:0/6:1(4E)(6Ke))
Systematic Name	1-undecanoyl-2-(6-oxo-4E-hexenoyl)-sn-glycero-3-phosphoinositol
Synonyms	PI(17:1(Ke)); PI(11:0/6:1(Ke))
Exact Mass	612.2547 (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	C26H45O14P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoinositols [GP2005]
PubChem Compound ID (CID)	-
InChIKey	IYXMFEFGBOMJNS-KOCDXMSGSA-N
InChI	InChI=1S/C26H45O14P/c1-2-3-4-5-6-7-8-10-13-19(28)37-16-18(39-20(29)14-11-9-12-15 -27)17-38-41(35,36)40-26-24(33)22(31)21(30)23(32)25(26)34/h9,12,15,18,21-26,30-3 4H,2-8,10-11,13-14,16-17H2,1H3,(H,35,36)/b12-9+/t18-,21?,22-,23?,24?,25?,26-/m1/ s1
SMILES	[C@]([H])(OC(CC/C=C/C=O)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCCCC CCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)