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	LMGP07059AEN
Common Name	LPIP[4'](31:0/0:0)
Systematic Name	1-hentriacontanoyl-sn-glycero-3-phosphoinositol-4-phosphate
Synonyms	-
Exact Mass	862.4973 (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	C40H80O15P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol monophosphates [GP07]
Sub Class	Monoacylglycerophosphoinositol monophosphates [GP0705]
PubChem Compound ID (CID)	-
InChIKey	YTQAGYLUNHQBPV-UWBFZNNJSA-N
InChI	InChI=1S/C40H80O15P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-2 3-24-25-26-27-28-29-30-34(42)52-31-33(41)32-53-57(50,51)55-40-37(45)35(43)39(36( 44)38(40)46)54-56(47,48)49/h33,35-41,43-46H,2-32H2,1H3,(H,50,51)(H2,47,48,49)/t3 3-,35+,36?,37?,38?,39?,40-/m1/s1
SMILES	[C@]([H])(O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(OP(=O)(O)O)C(O)C1O)COC(CCCCCCCCCCCC CCCCCCCCCCCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)