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	LMSP0502AF06
Common Name	-
Systematic Name	Galβ1-3(GlcNAcβ1-6)GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/26:0)
Synonyms	-
Exact Mass	1732.0386 (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	C84H153N3O33
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galα1-4Galβ1-4Glc- (Globo series) [SP0502]
PubChem Compound ID (CID)	44260209
InChIKey	MJTITNAAGYDRMW-IJLXSFEZSA-N
InChI	InChI=1S/C84H153N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-3 4-36-38-40-42-60(96)87-52(53(95)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)48-109 -81-72(106)69(103)75(57(46-91)114-81)117-83-73(107)70(104)76(58(47-92)115-83)118 -84-74(108)78(65(99)56(45-90)113-84)120-80-62(86-51(4)94)77(119-82-71(105)68(102 )64(98)55(44-89)112-82)66(100)59(116-80)49-110-79-61(85-50(3)93)67(101)63(97)54( 43-88)111-79/h39,41,52-59,61-84,88-92,95,97-108H,5-38,40,42-49H2,1-4H3,(H,85,93) (H,86,94)(H,87,96)/b41-39+/t52-,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?/m0/s 1
SMILES	CC(=O)NC1[C@@H](OC(CO)[C@@H](O)[C@@H]1O)OCC1O[C@@H](O[C@@H]2C(O)[C@H](O[C@H]3C(C O)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)C(O)[C@H]3O)OC(CO)[C@@H]2O)C(NC(C)=O)[C@@H](O[C@@H ]2OC(CO)[C@H](O)[C@H](O)C2O)[C@H]1O
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 120 Rings 6 Aromatic Rings 0 Rotatable Bonds 60   van der Waals Molecular Volume 1700.11 Topological Polar Surface Area 574.62 Hydrogen Bond Donors 21 Hydrogen Bond Acceptors 33   logP 11.85 Molar Refractivity 450.53