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	LMSP0505CJ03
Common Name	-
Systematic Name	Galβ1-3(Fucα1-4)GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ- Cer(d18:1/20:0)
Synonyms	-
Exact Mass	1940.0606 (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	C90H161N3O41
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galβ1-4GlcNAcβ1-3Galβ1-4Glc- (Neolacto series) [SP0505]
PubChem Compound ID (CID)	44261462
InChIKey	GZWZBDCQPLPCKE-MKEKMGOESA-N
InChI	InChI=1S/C90H161N3O41/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-58( 103)93-50(51(102)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)45-119-85-73(116)69( 112)76(55(42-97)127-85)128-89-74(117)81(64(107)53(40-95)123-89)133-83-59(91-48(5 )100)79(131-87-71(114)67(110)62(105)47(4)121-87)78(57(44-99)126-83)130-90-75(118 )82(65(108)54(41-96)124-90)134-84-60(92-49(6)101)80(132-88-72(115)68(111)63(106) 52(39-94)122-88)77(56(43-98)125-84)129-86-70(113)66(109)61(104)46(3)120-86/h35,3 7,46-47,50-57,59-90,94-99,102,104-118H,7-34,36,38-45H2,1-6H3,(H,91,100)(H,92,101 )(H,93,103)/b37-35+/t46?,47?,50-,51+,52?,53?,54?,55?,56?,57?,59?,60?,61+,62+,63- ,64-,65-,66?,67?,68-,69+,70-,71-,72?,73?,74?,75?,76+,77+,78+,79+,80+,81-,82-,83- ,84-,85+,86+,87+,88-,89-,90-/m0/s1
SMILES	CC(=O)NC1[C@@H](O[C@H]2OC(C)[C@@H](O)C(O)[C@@H]2O)[C@H](O[C@@H]2OC(CO)[C@H](O)[C @H](O[C@@H]3OC(CO)[C@@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O[C@@H]4OC(CO)[ C@H](O)[C@H](O)C4O)C3NC(C)=O)C2O)C(CO)O[C@H]1O[C@H]1[C@@H](O)C(CO)O[C@@H](O[C@@H ]2C(CO)O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C(O) [C@H]2O)C1O
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 134 Rings 8 Aromatic Rings 0 Rotatable Bonds 58   van der Waals Molecular Volume 1849.51 Topological Polar Surface Area 696.60 Hydrogen Bond Donors 25 Hydrogen Bond Acceptors 41   logP 10.08 Molar Refractivity 490.39