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	LMGP20059EOH
Common Name	PI(O-14:0/5:0(5Ke))
Systematic Name	1-tetradecyl-2-(5-oxo-valeroyl)-sn-glycero-3-phosphoinositol
Synonyms	PI(O-19:0(Ke)); PI(O-14:0/5:0(Ke))
Exact Mass	628.3224 (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	C28H53O13P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoinositols [GP2005]
PubChem Compound ID (CID)	-
InChIKey	UTJRTSDMCZWHAE-AOGGZJRSSA-N
InChI	InChI=1S/C28H53O13P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-38-19-21(40-22(30)16-13-14 -17-29)20-39-42(36,37)41-28-26(34)24(32)23(31)25(33)27(28)35/h17,21,23-28,31-35H ,2-16,18-20H2,1H3,(H,36,37)/t21-,23?,24-,25?,26?,27?,28-/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)COCCCCCCCCCCCC CC
MS Spectra	-
Status	Active (generated by computational methods)