Structure Database (LMSD)
Systematic Name
Galβ1-3(Galβ1-4GlcNAcβ1-6)GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
Synonyms
LM ID
LMSP0502AG08
Formula
Exact Mass
Calculate m/z
1892.075817
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
Reactions
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Reactions are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
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String Representations
InChiKey (Click to copy)
BQWFDVPVYUURMP-DNLLDHSBSA-N
InChi (Click to copy)
InChI=1S/C90H161N3O38/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(103)93-53(54(102)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)49-118-86-76(115)72(111)80(59(47-98)124-86)128-89-77(116)73(112)81(60(48-99)125-89)129-90-78(117)83(67(106)57(45-96)122-90)131-85-64(92-52(4)101)82(130-88-75(114)71(110)66(105)56(44-95)121-88)68(107)61(126-85)50-119-84-63(91-51(3)100)69(108)79(58(46-97)123-84)127-87-74(113)70(109)65(104)55(43-94)120-87/h19-20,39,41,53-61,63-90,94-99,102,104-117H,5-18,21-38,40,42-50H2,1-4H3,(H,91,100)(H,92,101)(H,93,103)/b20-19-,41-39+/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]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(=O)C)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(=O)C)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
131
Rings
7
Aromatic Rings
0
Rotatable Bonds
62
Van der Waals Molecular Volume
1832.86
Topological Polar Surface Area
655.84
Hydrogen Bond Donors
24
Hydrogen Bond Acceptors
38
logP
11.17
Molar Refractivity
486.12
Admin
Created at
-
Updated at
26th Jul 2021