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	LMSP0505CK06
Common Name	-
Systematic Name	Galβ1-3GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:0)
Synonyms	-
Exact Mass	1878.0966 (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	C90H163N3O37
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galβ1-4GlcNAcβ1-3Galβ1-4Glc- (Neolacto series) [SP0505]
PubChem Compound ID (CID)	44261473
InChIKey	BRBDMHBDNSMADR-NNECQMADSA-N
InChI	InChI=1S/C90H163N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33- 35-37-39-41-43-62(103)93-54(55(102)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)50- 117-86-75(114)72(111)78(60(48-98)124-86)125-89-76(115)82(68(107)58(46-96)121-89) 130-85-64(92-53(5)101)81(128-87-73(112)70(109)65(104)51(3)118-87)79(61(49-99)123 -85)126-90-77(116)83(69(108)59(47-97)122-90)129-84-63(91-52(4)100)80(67(106)57(4 5-95)119-84)127-88-74(113)71(110)66(105)56(44-94)120-88/h40,42,51,54-61,63-90,94 -99,102,104-116H,6-39,41,43-50H2,1-5H3,(H,91,100)(H,92,101)(H,93,103)/b42-40+/t5 1?,54-,55+,56?,57?,58?,59?,60?,61?,63?,64?,65+,66-,67+,68-,69-,70?,71-,72+,73-,7 4?,75?,76?,77?,78+,79+,80+,81+,82-,83-,84-,85-,86+,87+,88-,89-,90-/m0/s1
SMILES	CC1O[C@@H](O[C@@H]2[C@@H](O[C@H]3OC(CO)[C@@H](O)[C@@H](O[C@H]4OC(CO)[C@H](O)[C@@ H](O[C@H]5OC(CO)[C@@H](O)[C@@H](O)C5O)C4NC(C)=O)C3O)C(CO)O[C@H](O[C@@H]3[C@H](O) C(CO)O[C@H](O[C@H]4C(CO)O[C@H](OC[C@@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@@H](O )/C=C/CCCCCCCCCCCCC)C(O)[C@@H]4O)C3O)C2NC(C)=O)[C@H](O)C(O)[C@H]1O
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 130 Rings 7 Aromatic Rings 0 Rotatable Bonds 62   van der Waals Molecular Volume 1826.71 Topological Polar Surface Area 635.61 Hydrogen Bond Donors 23 Hydrogen Bond Acceptors 37   logP 12.14 Molar Refractivity 484.32