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	LMGP06059ACG
Common Name	LPI(35:0/0:0)
Systematic Name	1-pentatriacontanoyl-sn-glycero-3-phosphoinositol
Synonyms	-
Exact Mass	838.5935 (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	C44H87O12P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositols [GP06]
Sub Class	Monoacylglycerophosphoinositols [GP0605]
PubChem Compound ID (CID)	-
InChIKey	ITLDLCOSVLGUOF-FFLLCQCGSA-N
InChI	InChI=1S/C44H87O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23 -24-25-26-27-28-29-30-31-32-33-34-38(46)54-35-37(45)36-55-57(52,53)56-44-42(50)4 0(48)39(47)41(49)43(44)51/h37,39-45,47-51H,2-36H2,1H3,(H,52,53)/t37-,39?,40-,41? ,42?,43?,44-/m1/s1
SMILES	[C@]([H])(O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCCCCCCCCCCCCCCCCCCC CCCCCCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)