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	LMGP06059AAN
Common Name	LPI(17:2(9Z,12Z)/0:0)
Systematic Name	1-(9Z,12Z-heptadecadienoyl)-sn-glycero-3-phosphoinositol
Synonyms	-
Exact Mass	582.2805 (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	C26H47O12P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositols [GP06]
Sub Class	Monoacylglycerophosphoinositols [GP0605]
PubChem Compound ID (CID)	-
InChIKey	CXHDGZFLVMVIOQ-NTXBIVQQSA-N
InChI	InChI=1S/C26H47O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(28)36-17-19(27)18 -37-39(34,35)38-26-24(32)22(30)21(29)23(31)25(26)33/h5-6,8-9,19,21-27,29-33H,2-4 ,7,10-18H2,1H3,(H,34,35)/b6-5-,9-8-/t19-,21?,22-,23?,24?,25?,26-/m1/s1
SMILES	[C@]([H])(O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCCCCC/C=CC/C=CCCCC) =O
MS Spectra	-
Status	Active (generated by computational methods)