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	LMGP20059AAA
Common Name	PI(10:0/11:1(9E)(11Ke))
Systematic Name	1-decanoyl-2-(11-Oxo-9E-undecenoyl)-sn-glycero-3-phosphoinositol
Synonyms	PI(21:1(Ke)); PI(10:0/11:1(Ke))
Exact Mass	668.3173 (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	C30H53O14P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoinositols [GP2005]
PubChem Compound ID (CID)	-
InChIKey	AHAMTJYPLRPSPO-OVVZCKIGSA-N
InChI	InChI=1S/C30H53O14P/c1-2-3-4-5-8-11-14-17-23(32)41-20-22(43-24(33)18-15-12-9-6-7 -10-13-16-19-31)21-42-45(39,40)44-30-28(37)26(35)25(34)27(36)29(30)38/h13,16,19, 22,25-30,34-38H,2-12,14-15,17-18,20-21H2,1H3,(H,39,40)/b16-13+/t22-,25?,26-,27?, 28?,29?,30-/m1/s1
SMILES	[C@]([H])(OC(CCCCCCC/C=C/C=O)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(C CCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)