Structure Database (LMSD)
Common Name
GD1c(d18:1/26:1(17Z))
Systematic Name
NeuAcα2-8NeuAcα2-3Galβ1-3GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
Synonyms
LM ID
LMSP0601BN08
Formula
Exact Mass
Calculate m/z
1947.081631
Sum Composition
Status
Active (generated by computational methods)
3D model of GD1c(d18:1/26:1(17Z))
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.
Click on an edge to display the reaction(s).
String Representations
InChiKey (Click to copy)
LLHVPJFJHZXSEY-WZSXWBIMSA-N
InChi (Click to copy)
InChI=1S/C92H162N4O39/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-66(110)96-56(57(106)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)52-124-86-76(117)74(115)80(64(50-101)127-86)130-87-77(118)75(116)79(65(51-102)128-87)129-85-69(95-55(5)105)81(71(112)61(47-98)125-85)131-88-78(119)84(72(113)62(48-99)126-88)135-92(90(122)123)45-59(108)68(94-54(4)104)83(134-92)73(114)63(49-100)132-91(89(120)121)44-58(107)67(93-53(3)103)82(133-91)70(111)60(109)46-97/h20-21,40,42,56-65,67-88,97-102,106-109,111-119H,6-19,22-39,41,43-52H2,1-5H3,(H,93,103)(H,94,104)(H,95,105)(H,96,110)(H,120,121)(H,122,123)/b21-20-,42-40+/t56-,57+,58-,59-,60+,61+,62+,63+,64+,65+,67+,68+,69+,70+,71-,72-,73+,74+,75+,76+,77+,78+,79-,80+,81+,82+,83+,84-,85-,86+,87-,88-,91+,92-/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]([C@@H]([C@@H]([C@H]3NC(C)=O)O[C@H]3[C@H](O)[C@@H](O[C@]4(O[C@@]([H])([C@H](O)[C@H](O[C@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C5)C(O)=O)CO)[C@H](NC(=O)C)[C@@H](O)C4)C(O)=O)[C@@H](O)[C@@H](CO)O3)O)CO)[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
Calculated Physicochemical Properties
Heavy Atoms
135
Rings
6
Aromatic Rings
0
Rotatable Bonds
66
Van der Waals Molecular Volume
1891.69
Topological Polar Surface Area
698.55
Hydrogen Bond Donors
25
Hydrogen Bond Acceptors
43
logP
10.76
Molar Refractivity
497.47
Admin
Created at
-
Updated at
27th Aug 2021