Structure Database (LMSD)
Common Name
KDN)GD1a(d18:1/26:0)
Systematic Name
NeuAcα2-3Galβ1-3GalNAcβ1-4(KDNα2-3)Galβ1-4Glcβ-Cer(d18:1/26:0)
Synonyms
LM ID
LMSP0601CC06
Formula
Exact Mass
Calculate m/z
1908.070732
Sum Composition
Status
Active (generated by computational methods)
3D model of KDN)GD1a(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)
AOLVQSQVOOSBOG-DHRRYHQVSA-N
InChi (Click to copy)
InChI=1S/C90H161N3O39/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-64(107)93-54(55(102)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)51-121-84-73(114)72(113)76(62(49-98)124-84)126-86-75(116)82(132-90(88(119)120)44-57(104)67(108)80(130-90)69(110)59(106)46-95)77(63(50-99)125-86)127-83-66(92-53(4)101)78(70(111)60(47-96)122-83)128-85-74(115)81(71(112)61(48-97)123-85)131-89(87(117)118)43-56(103)65(91-52(3)100)79(129-89)68(109)58(105)45-94/h39,41,54-63,65-86,94-99,102-106,108-116H,5-38,40,42-51H2,1-4H3,(H,91,100)(H,92,101)(H,93,107)(H,117,118)(H,119,120)/b41-39+/t54-,55+,56-,57-,58+,59+,60+,61+,62+,63+,65+,66+,67+,68+,69+,70-,71-,72+,73+,74+,75+,76+,77-,78+,79+,80+,81-,82+,83-,84+,85-,86-,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](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)[C@H]4O)[C@H]3NC(=O)C)[C@H](O[C@]3(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](O)[C@@H](O)C3)C(O)=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
132
Rings
6
Aromatic Rings
0
Rotatable Bonds
66
Van der Waals Molecular Volume
1851.37
Topological Polar Surface Area
689.68
Hydrogen Bond Donors
25
Hydrogen Bond Acceptors
39
logP
10.84
Molar Refractivity
485.96
Admin
Created at
-
Updated at
26th Jul 2021