Structure Database (LMSD)
Common Name
KDN GD1a 2(d18:1/26:0)
Systematic Name
KDNα2-3Galβ1-3(KDNα2-6)GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/26:0)
Synonyms
LM ID
LMSP0601DI06
Formula
Exact Mass
Calculate m/z
1867.044183
Sum Composition
Status
Active (generated by computational methods)
3D model of KDN GD1a 2(d18:1/26:0)
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)
ABOHDBGRNRLBSL-ZSRHMEJMSA-N
InChi (Click to copy)
InChI=1S/C88H158N2O39/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-62(102)90-52(53(97)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)49-118-82-72(111)70(109)76(59(47-94)121-82)125-83-73(112)71(110)75(60(48-95)122-83)124-81-63(89-51(3)96)77(69(108)61(123-81)50-119-87(85(114)115)42-54(98)64(103)78(127-87)66(105)56(100)44-91)126-84-74(113)80(68(107)58(46-93)120-84)129-88(86(116)117)43-55(99)65(104)79(128-88)67(106)57(101)45-92/h38,40,52-61,63-84,91-95,97-101,103-113H,4-37,39,41-50H2,1-3H3,(H,89,96)(H,90,102)(H,114,115)(H,116,117)/b40-38+/t52-,53+,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-,87+,88-/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@]4(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](O)[C@@H](O)C4)C(O)=O)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](O)[C@@H](O)C5)C(O)=O)[C@H]4O)[C@H]3NC(=O)C)[C@H](O)[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
129
Rings
6
Aromatic Rings
0
Rotatable Bonds
65
Van der Waals Molecular Volume
1808.41
Topological Polar Surface Area
680.81
Hydrogen Bond Donors
25
Hydrogen Bond Acceptors
39
logP
10.70
Molar Refractivity
474.36
Admin
Created at
-
Updated at
26th Jul 2021