In-Silico Structure Database (LMISSD)
Systematic Name
Galα1-3Galα1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/16:0)
LM ID
LMSP0502AM01
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1347.776219
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)
NOERTIVWFGZQOO-VJUJJRDRSA-N
InChi (Click to copy)
InChI=1S/C64H117NO28/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-38(71)37(65-44(72)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-84-60-52(80)49(77)56(42(34-69)88-60)90-62-53(81)50(78)57(43(35-70)89-62)91-63-54(82)59(47(75)40(32-67)86-63)93-64-55(83)58(46(74)41(33-68)87-64)92-61-51(79)48(76)45(73)39(31-66)85-61/h27,29,37-43,45-64,66-71,73-83H,3-26,28,30-36H2,1-2H3,(H,65,72)/b29-27+/t37-,38+,39?,40?,41?,42?,43?,45-,46-,47-,48-,49+,50+,51?,52?,53?,54?,55?,56+,57-,58-,59-,60+,61?,62-,63?,64?/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)CCCCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
93
Rings
5
Aromatic Rings
0
Rotatable Bonds
45
Van der Waals Molecular Volume
1305.80
Topological Polar Surface Area
475.66
Hydrogen Bond Donors
18
Hydrogen Bond Acceptors
28
logP
8.13
Molar Refractivity
345.48