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	LMGP06059AEN
Common Name	LPI(0:0/31:0)
Systematic Name	2-hentriacontanoyl-sn-glycero-3-phosphoinositol
Synonyms	-
Exact Mass	782.5309 (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	C40H79O12P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositols [GP06]
Sub Class	Monoacylglycerophosphoinositols [GP0605]
PubChem Compound ID (CID)	-
InChIKey	BEKQNPBQHHKWBA-ORPSVMIHSA-N
InChI	InChI=1S/C40H79O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23 -24-25-26-27-28-29-30-34(42)51-33(31-41)32-50-53(48,49)52-40-38(46)36(44)35(43)3 7(45)39(40)47/h33,35-41,43-47H,2-32H2,1H3,(H,48,49)/t33-,35?,36-,37?,38?,39?,40- /m1/s1
SMILES	[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C( O)C(O)C1O)CO
MS Spectra	-
Status	Active (generated by computational methods)