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	LMGP20059ABW
Common Name	PI(10:0/7:1(5E)(4OH,7OH,7Ke))
Systematic Name	1-decanoyl-2-(4-hydroxy-6-carboxy-5E-hexenoyl)-sn-glycero-3-phosphoinositol
Synonyms	PI(17:1(OH2,Ke)); PI(10:0/7:1(OH2,Ke))
Exact Mass	644.2445 (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	C26H45O16P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoinositols [GP2005]
PubChem Compound ID (CID)	-
InChIKey	FZELCLBIBUWICS-QNVPULAMSA-N
InChI	InChI=1S/C26H45O16P/c1-2-3-4-5-6-7-8-9-19(30)39-14-17(41-20(31)13-11-16(27)10-12 -18(28)29)15-40-43(37,38)42-26-24(35)22(33)21(32)23(34)25(26)36/h10,12,16-17,21- 27,32-36H,2-9,11,13-15H2,1H3,(H,28,29)(H,37,38)/b12-10+/t16?,17-,21?,22-,23?,24? ,25?,26-/m1/s1
SMILES	[C@]([H])(OC(CCC(O)/C=C/C(=O)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)