In-Silico Structure Database (LMISSD)
Systematic Name
Galβ1-4GlcNAcβ1-3(Galβ1-4GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/24:0)
LM ID
LMSP0505EJ05
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1704.007342
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)
FGDLXPRFEJFADI-QGDDFHIBSA-N
InChi (Click to copy)
InChI=1S/C82H149N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-58(94)85-50(51(93)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)46-107-79-71(105)68(102)75(56(45-90)113-79)117-82-72(106)76(118-78-60(84-49(4)92)65(99)74(55(44-89)112-78)116-81-70(104)67(101)62(96)53(42-87)110-81)63(97)57(114-82)47-108-77-59(83-48(3)91)64(98)73(54(43-88)111-77)115-80-69(103)66(100)61(95)52(41-86)109-80/h37,39,50-57,59-82,86-90,93,95-106H,5-36,38,40-47H2,1-4H3,(H,83,91)(H,84,92)(H,85,94)/b39-37+/t50-,51+,52?,53?,54?,55?,56?,57?,59?,60?,61-,62-,63-,64+,65+,66-,67-,68+,69?,70?,71?,72?,73+,74+,75+,76-,77+,78-,79+,80-,81-,82-/m0/s1
SMILES (Click to copy)
CCCCCCCCCCCCCCCCCCCCCCCC(=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
118
Rings
6
Aromatic Rings
0
Rotatable Bonds
58
Van der Waals Molecular Volume
1665.51
Topological Polar Surface Area
574.62
Hydrogen Bond Donors
21
Hydrogen Bond Acceptors
33
logP
11.07
Molar Refractivity
441.30