In-Silico Structure Database (LMISSD)
Systematic Name
GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:0)
LM ID
LMSP0505CG05
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1688.012427
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)
HVSWCVCTYVHMFE-LWHMINNTSA-N
InChi (Click to copy)
InChI=1S/C82H149N3O32/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-58(94)85-51(52(93)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)47-106-79-69(103)67(101)72(56(45-89)112-79)113-81-70(104)76(64(98)54(43-87)109-81)117-78-60(84-50(5)92)74(115-80-68(102)66(100)61(95)48(3)107-80)73(57(46-90)111-78)114-82-71(105)75(63(97)55(44-88)110-82)116-77-59(83-49(4)91)65(99)62(96)53(42-86)108-77/h38,40,48,51-57,59-82,86-90,93,95-105H,6-37,39,41-47H2,1-5H3,(H,83,91)(H,84,92)(H,85,94)/b40-38+/t48?,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)
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)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)CCCCCCCCCCCCCCCCCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@@H]4O)C3O)C2NC(C)=O)[C@H](O)C(O)[C@H]1O
References
Calculated Physicochemical Properties
Heavy Atoms
117
Rings
6
Aromatic Rings
0
Rotatable Bonds
57
Van der Waals Molecular Volume
1656.72
Topological Polar Surface Area
554.39
Hydrogen Bond Donors
20
Hydrogen Bond Acceptors
32
logP
11.82
Molar Refractivity
439.40