In-Silico Structure Database (LMISSD)
Systematic Name
Galα1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/20:0)
LM ID
LMSP0502AL03
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1241.785994
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)
YJLOBDWAWBHUAW-CDOCSWAGSA-N
InChi (Click to copy)
InChI=1S/C62H115NO23/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-46(69)63-40(41(68)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2)39-79-59-53(76)50(73)56(44(37-66)82-59)84-61-54(77)51(74)57(45(38-67)83-61)85-62-55(78)58(48(71)43(36-65)81-62)86-60-52(75)49(72)47(70)42(35-64)80-60/h31,33,40-45,47-62,64-68,70-78H,3-30,32,34-39H2,1-2H3,(H,63,69)/b33-31+/t40-,41+,42?,43?,44?,45?,47-,48-,49-,50+,51+,52?,53?,54?,55?,56+,57-,58-,59+,60?,61-,62?/m0/s1
SMILES (Click to copy)
CCCCCCCCCCCCC/C=C/[C@@H](O)[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[C@H]4OC(CO)[C@H](O)[C@H](O)C4O)C3O)[C@H](O)C2O)[C@H](O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
86
Rings
4
Aromatic Rings
0
Rotatable Bonds
46
Van der Waals Molecular Volume
1239.61
Topological Polar Surface Area
394.44
Hydrogen Bond Donors
15
Hydrogen Bond Acceptors
23
logP
10.14
Molar Refractivity
328.27