In-Silico Structure Database (LMISSD)
Systematic Name
Galβ1-4GlcNAcβ1-3(Galβ1-4GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/26:0)
LM ID
LMSP0505EJ06
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1732.038642
Formula
Main
Classification
Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glc- (Neolacto series) [SP0505]
String Representations
InChiKey (Click to copy)
ZARHFNMHCDYNDB-GIARTFNCSA-N
InChi (Click to copy)
InChI=1S/C84H153N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-60(96)87-52(53(95)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)48-109-81-73(107)70(104)77(58(47-92)115-81)119-84-74(108)78(120-80-62(86-51(4)94)67(101)76(57(46-91)114-80)118-83-72(106)69(103)64(98)55(44-89)112-83)65(99)59(116-84)49-110-79-61(85-50(3)93)66(100)75(56(45-90)113-79)117-82-71(105)68(102)63(97)54(43-88)111-82/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/s1
SMILES (Click to copy)
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)[C@H](O)/C=C/CCCCCCCCCCCCC
References
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