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	LMGP20059AAH
Common Name	PI(10:0/13:2(9E,11E)(8Ke,13Ke))
Systematic Name	1-decanoyl-2-(8,13-dioxo-9E,11E-tridecadienoyl)-sn-glycero-3-phosphoinositol
Synonyms	PI(23:2(Ke2)); PI(10:0/13:2(Ke2))
Exact Mass	708.3122 (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	C32H53O15P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoinositols [GP2005]
PubChem Compound ID (CID)	-
InChIKey	RTZFKQFQBUBWQI-RXNGGGEXSA-N
InChI	InChI=1S/C32H53O15P/c1-2-3-4-5-6-7-13-18-25(35)44-21-24(46-26(36)19-14-9-8-11-16 -23(34)17-12-10-15-20-33)22-45-48(42,43)47-32-30(40)28(38)27(37)29(39)31(32)41/h 10,12,15,17,20,24,27-32,37-41H,2-9,11,13-14,16,18-19,21-22H2,1H3,(H,42,43)/b15-1 0+,17-12+/t24-,27?,28-,29?,30?,31?,32-/m1/s1
SMILES	[C@]([H])(OC(CCCCCCC(=O)/C=C/C=C/C=O)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C 1O)COC(CCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)