In-Silico Structure Database (LMISSD)
Systematic Name
Galα1-4Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
LM ID
LMSP0502AA08
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1161.811419
Formula
Main
Classification
Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Galalpha1-4Galbeta1-4Glc- (Globo series) [SP0502]
String Representations
InChiKey (Click to copy)
QAQFDJREECYASI-ZTLKKNBQSA-N
InChi (Click to copy)
InChI=1S/C62H115NO18/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-50(68)63-45(46(67)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)44-76-60-56(74)53(71)58(48(42-65)78-60)81-62-57(75)54(72)59(49(43-66)79-62)80-61-55(73)52(70)51(69)47(41-64)77-61/h17-18,37,39,45-49,51-62,64-67,69-75H,3-16,19-36,38,40-44H2,1-2H3,(H,63,68)/b18-17-,39-37+/t45-,46+,47?,48?,49?,51-,52-,53+,54+,55?,56?,57?,58+,59-,60+,61?,62-/m0/s1
SMILES (Click to copy)
CCCCCCCC/C=C\CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3O)[C@H](O)C2O)[C@H](O)C1O)[C@H](O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
81
Rings
3
Aromatic Rings
0
Rotatable Bonds
48
Van der Waals Molecular Volume
1205.38
Topological Polar Surface Area
313.22
Hydrogen Bond Donors
12
Hydrogen Bond Acceptors
18
logP
12.72
Molar Refractivity
320.19