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	LMGP20059AB5
Common Name	PI(10:0/9:2(5E,7E)(4Ke,9Ke))
Systematic Name	1-decanoyl-2-(4,9-dioxo-5E,7E-nonadienoyl)-sn-glycero-3-phosphoinositol
Synonyms	PI(19:2(Ke2)); PI(10:0/9:2(Ke2))
Exact Mass	652.2496 (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	C28H45O15P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoinositols [GP2005]
PubChem Compound ID (CID)	-
InChIKey	KFNJLJCMLMYSBC-ZZNUITHHSA-N
InChI	InChI=1S/C28H45O15P/c1-2-3-4-5-6-7-10-13-21(31)40-17-20(42-22(32)15-14-19(30)12- 9-8-11-16-29)18-41-44(38,39)43-28-26(36)24(34)23(33)25(35)27(28)37/h8-9,11-12,16 ,20,23-28,33-37H,2-7,10,13-15,17-18H2,1H3,(H,38,39)/b11-8+,12-9+/t20-,23?,24-,25 ?,26?,27?,28-/m1/s1
SMILES	[C@]([H])(OC(CCC(=O)/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)