In-Silico Structure Database (LMISSD)
Systematic Name
Galα1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/24:0)
LM ID
LMSP0502AL05
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1297.848594
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)
QJOBHXKKCQGWPX-MLJMEGKDSA-N
InChi (Click to copy)
InChI=1S/C66H123NO23/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-50(73)67-44(45(72)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)43-83-63-57(80)54(77)60(48(41-70)86-63)88-65-58(81)55(78)61(49(42-71)87-65)89-66-59(82)62(52(75)47(40-69)85-66)90-64-56(79)53(76)51(74)46(39-68)84-64/h35,37,44-49,51-66,68-72,74-82H,3-34,36,38-43H2,1-2H3,(H,67,73)/b37-35+/t44-,45+,46?,47?,48?,49?,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)C4O)C3O)[C@H](O)C2O)[C@H](O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
90
Rings
4
Aromatic Rings
0
Rotatable Bonds
50
Van der Waals Molecular Volume
1308.81
Topological Polar Surface Area
394.44
Hydrogen Bond Donors
15
Hydrogen Bond Acceptors
23
logP
11.71
Molar Refractivity
346.74