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	LMGP06059ADF
Common Name	LPI(0:0/18:3(6Z,9Z,12Z))
Systematic Name	2-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycero-3-phosphoinositol
Synonyms	-
Exact Mass	594.2805 (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	C27H47O12P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositols [GP06]
Sub Class	Monoacylglycerophosphoinositols [GP0605]
PubChem Compound ID (CID)	-
InChIKey	IZIDEVGRDIABJU-CPGAUMDZSA-N
InChI	InChI=1S/C27H47O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)38-20(18-28 )19-37-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34/h6-7,9-10,12-13,20,22-28, 30-34H,2-5,8,11,14-19H2,1H3,(H,35,36)/b7-6-,10-9-,13-12-/t20-,22?,23-,24?,25?,26 ?,27-/m1/s1
SMILES	[C@]([H])(OC(CCCC/C=CC/C=CC/C=CCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C 1O)CO
MS Spectra	-
Status	Active (generated by computational methods)