In-Silico Structure Database (LMISSD)
Systematic Name
Galα1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/18:0)
LM ID
LMSP0502AL02
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1213.754694
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)
MMJYJFSUAXQLME-VHYCZKHXSA-N
InChi (Click to copy)
InChI=1S/C60H111NO23/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-44(67)61-38(39(66)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)37-77-57-51(74)48(71)54(42(35-64)80-57)82-59-52(75)49(72)55(43(36-65)81-59)83-60-53(76)56(46(69)41(34-63)79-60)84-58-50(73)47(70)45(68)40(33-62)78-58/h29,31,38-43,45-60,62-66,68-76H,3-28,30,32-37H2,1-2H3,(H,61,67)/b31-29+/t38-,39+,40?,41?,42?,43?,45-,46-,47-,48+,49+,50?,51?,52?,53?,54+,55-,56-,57+,58?,59-,60?/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)CCCCCCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
84
Rings
4
Aromatic Rings
0
Rotatable Bonds
44
Van der Waals Molecular Volume
1205.01
Topological Polar Surface Area
394.44
Hydrogen Bond Donors
15
Hydrogen Bond Acceptors
23
logP
9.36
Molar Refractivity
319.03