Structure Database (LMSD)
Systematic Name
Galα1-3Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:0)
Synonyms
LM ID
LMSP0505BL06
Formula
Exact Mass
Calculate m/z
1894.091467
Sum Composition
Status
Active (generated by computational methods)
3D model of
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
UMFCGTUYPWEPNH-ZQFAVJFWSA-N
InChi (Click to copy)
InChI=1S/C90H163N3O38/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-62(104)93-53(54(103)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)50-118-86-74(114)72(112)80(61(49-100)125-86)128-90-76(116)82(67(107)57(45-96)122-90)130-85-63(91-51(3)101)69(109)78(59(47-98)123-85)126-88-75(115)81(66(106)56(44-95)120-88)129-84-64(92-52(4)102)70(110)79(60(48-99)124-84)127-89-77(117)83(68(108)58(46-97)121-89)131-87-73(113)71(111)65(105)55(43-94)119-87/h39,41,53-61,63-90,94-100,103,105-117H,5-38,40,42-50H2,1-4H3,(H,91,101)(H,92,102)(H,93,104)/b41-39+/t53-,54+,55+,56+,57+,58+,59+,60+,61+,63+,64+,65-,66-,67-,68-,69+,70+,71-,72+,73+,74+,75+,76+,77+,78+,79+,80+,81-,82-,83-,84-,85-,86+,87+,88-,89-,90-/m0/s1
SMILES (Click to copy)
[C@](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@H](O)[C@H]5NC(=O)C)[C@H]4O)[C@H](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
131
Rings
7
Aromatic Rings
0
Rotatable Bonds
63
Van der Waals Molecular Volume
1835.50
Topological Polar Surface Area
655.84
Hydrogen Bond Donors
24
Hydrogen Bond Acceptors
38
logP
11.40
Molar Refractivity
486.22
Admin
Created at
-
Updated at
26th Jul 2021