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	LMGP20059ABV
Common Name	PI(10:0/7:1(5E)(4OH,7Ke))
Systematic Name	1-decanoyl-2-(4-hydroxy-7-oxo-5E-heptenoyl)-sn-glycero-3-phosphoinositol
Synonyms	PI(17:1(OH,Ke)); PI(10:0/7:1(OH,Ke))
Exact Mass	628.2496 (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	C26H45O15P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoinositols [GP2005]
PubChem Compound ID (CID)	-
InChIKey	ZDRLTKFNFHHXGW-JTKJIJGFSA-N
InChI	InChI=1S/C26H45O15P/c1-2-3-4-5-6-7-8-11-19(29)38-15-18(40-20(30)13-12-17(28)10-9 -14-27)16-39-42(36,37)41-26-24(34)22(32)21(31)23(33)25(26)35/h9-10,14,17-18,21-2 6,28,31-35H,2-8,11-13,15-16H2,1H3,(H,36,37)/b10-9+/t17?,18-,21?,22-,23?,24?,25?, 26-/m1/s1
SMILES	[C@]([H])(OC(CCC(O)/C=C/C=O)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CC CCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)