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	LMGP20059AFK
Common Name	PI(12:0/6:1(4E)(6Ke))
Systematic Name	1-dodecanoyl-2-(6-oxo-4E-hexenoyl)-sn-glycero-3-phosphoinositol
Synonyms	PI(18:1(Ke)); PI(12:0/6:1(Ke))
Exact Mass	626.2703 (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	C27H47O14P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoinositols [GP2005]
PubChem Compound ID (CID)	-
InChIKey	MUCGWQACUPTULY-IUHHKDFESA-N
InChI	InChI=1S/C27H47O14P/c1-2-3-4-5-6-7-8-9-11-14-20(29)38-17-19(40-21(30)15-12-10-13 -16-28)18-39-42(36,37)41-27-25(34)23(32)22(31)24(33)26(27)35/h10,13,16,19,22-27, 31-35H,2-9,11-12,14-15,17-18H2,1H3,(H,36,37)/b13-10+/t19-,22?,23-,24?,25?,26?,27 -/m1/s1
SMILES	[C@]([H])(OC(CC/C=C/C=O)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCCCC CCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)