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	LMSP0505CJ04
Common Name	-
Systematic Name	Galβ1-3(Fucα1-4)GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ- Cer(d18:1/22:0)
Synonyms	-
Exact Mass	1968.0919 (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	C92H165N3O41
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galβ1-4GlcNAcβ1-3Galβ1-4Glc- (Neolacto series) [SP0505]
PubChem Compound ID (CID)	44261463
InChIKey	WXNYSZHCVBFVCV-MWLHUSATSA-N
InChI	InChI=1S/C92H165N3O41/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38- 40-60(105)95-52(53(104)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)47-121-87-75(1 18)71(114)78(57(44-99)129-87)130-91-76(119)83(66(109)55(42-97)125-91)135-85-61(9 3-50(5)102)81(133-89-73(116)69(112)64(107)49(4)123-89)80(59(46-101)128-85)132-92 -77(120)84(67(110)56(43-98)126-92)136-86-62(94-51(6)103)82(134-90-74(117)70(113) 65(108)54(41-96)124-90)79(58(45-100)127-86)131-88-72(115)68(111)63(106)48(3)122- 88/h37,39,48-49,52-59,61-92,96-101,104,106-120H,7-36,38,40-47H2,1-6H3,(H,93,102) (H,94,103)(H,95,105)/b39-37+/t48?,49?,52-,53+,54?,55?,56?,57?,58?,59?,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-,91-,92-/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)CCCCCCCCCCCCCCCCCCCCC)[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 136 Rings 8 Aromatic Rings 0 Rotatable Bonds 60   van der Waals Molecular Volume 1884.11 Topological Polar Surface Area 696.60 Hydrogen Bond Donors 25 Hydrogen Bond Acceptors 41   logP 10.86 Molar Refractivity 499.63