In-Silico Structure Database (LMISSD)
Systematic Name
Galα1-3Galα1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/18:0)
LM ID
LMSP0502AM02
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1375.807519
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)
JZKYCLMHNSRMSN-YLIUZRNKSA-N
InChi (Click to copy)
InChI=1S/C66H121NO28/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-46(74)67-39(40(73)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)38-86-62-54(82)51(79)58(44(36-71)90-62)92-64-55(83)52(80)59(45(37-72)91-64)93-65-56(84)61(49(77)42(34-69)88-65)95-66-57(85)60(48(76)43(35-70)89-66)94-63-53(81)50(78)47(75)41(33-68)87-63/h29,31,39-45,47-66,68-73,75-85H,3-28,30,32-38H2,1-2H3,(H,67,74)/b31-29+/t39-,40+,41?,42?,43?,44?,45?,47-,48-,49-,50-,51+,52+,53?,54?,55?,56?,57?,58+,59-,60-,61-,62+,63?,64-,65?,66?/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[C@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4O)C3O)[C@H](O)C2O)[C@H](O)C1O)NC(=O)CCCCCCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
95
Rings
5
Aromatic Rings
0
Rotatable Bonds
47
Van der Waals Molecular Volume
1340.40
Topological Polar Surface Area
475.66
Hydrogen Bond Donors
18
Hydrogen Bond Acceptors
28
logP
8.91
Molar Refractivity
354.72