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	LMGP20059ABP
Common Name	PI(10:0/5:0(5Ke))
Systematic Name	1-decanoyl-2-(5-oxo-valeroyl)-sn-glycero-3-phosphoinositol
Synonyms	PI(15:0(Ke)); PI(10:0/5:0(Ke))
Exact Mass	586.2390 (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	C24H43O14P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoinositols [GP2005]
PubChem Compound ID (CID)	-
InChIKey	HJIRQMSGYGRBCC-CGWKNTEDSA-N
InChI	InChI=1S/C24H43O14P/c1-2-3-4-5-6-7-8-11-17(26)35-14-16(37-18(27)12-9-10-13-25)15 -36-39(33,34)38-24-22(31)20(29)19(28)21(30)23(24)32/h13,16,19-24,28-32H,2-12,14- 15H2,1H3,(H,33,34)/t16-,19?,20-,21?,22?,23?,24-/m1/s1
SMILES	[C@]([H])(OC(CCCC=O)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCCCCCCC) =O
MS Spectra	-
Status	Active (generated by computational methods)