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	LMSP0505CN06
Common Name	-
Systematic Name	Fucα1-4GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:0)
Synonyms	-
Exact Mass	1862.1016 (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	C90H163N3O36
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galβ1-4GlcNAcβ1-3Galβ1-4Glc- (Neolacto series) [SP0505]
PubChem Compound ID (CID)	44261489
InChIKey	SCBOWNMLBNGTSU-ZLPLSSEHSA-N
InChI	InChI=1S/C90H163N3O36/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34- 36-38-40-42-44-62(102)93-55(56(101)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)50 -116-86-75(113)72(110)79(60(48-97)123-86)125-89-76(114)83(68(106)57(45-94)119-89 )129-85-64(92-54(6)100)81(127-88-74(112)71(109)66(104)52(4)118-88)80(61(49-98)12 2-85)126-90-77(115)82(67(105)58(46-95)120-90)128-84-63(91-53(5)99)69(107)78(59(4 7-96)121-84)124-87-73(111)70(108)65(103)51(3)117-87/h41,43,51-52,55-61,63-90,94- 98,101,103-115H,7-40,42,44-50H2,1-6H3,(H,91,99)(H,92,100)(H,93,102)/b43-41+/t51? ,52?,55-,56+,57?,58?,59?,60?,61?,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)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)CCC CCCCCCCCCCCCCCCCCCCCCC)[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 129 Rings 7 Aromatic Rings 0 Rotatable Bonds 61   van der Waals Molecular Volume 1817.92 Topological Polar Surface Area 615.38 Hydrogen Bond Donors 22 Hydrogen Bond Acceptors 36   logP 12.88 Molar Refractivity 482.41