Structure Database (LMSD)
Common Name
KDN-GM2(d18:1/26:0)
Systematic Name
GalNAcβ1-4(KDNα2-3)Galβ1-4Glcβ-Cer(d18:1/26:0)
Synonyms
LM ID
LMSP0601DG06
Formula
Exact Mass
Calculate m/z
1454.922488
Sum Composition
Status
Active (generated by computational methods)
3D model of KDN-GM2(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)
BARDZMLDNZLAJF-RRLXDNJLSA-N
InChi (Click to copy)
InChI=1S/C73H134N2O26/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-56(84)75-49(50(81)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)47-94-70-63(90)62(89)65(54(45-78)96-70)98-71-64(91)68(101-73(72(92)93)42-51(82)58(85)67(100-73)59(86)52(83)43-76)66(55(46-79)97-71)99-69-57(74-48(3)80)61(88)60(87)53(44-77)95-69/h38,40,49-55,57-71,76-79,81-83,85-91H,4-37,39,41-47H2,1-3H3,(H,74,80)(H,75,84)(H,92,93)/b40-38+/t49-,50+,51-,52+,53+,54+,55+,57+,58+,59+,60-,61+,62+,63+,64+,65+,66-,67+,68+,69-,70+,71-,73-/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]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
101
Rings
4
Aromatic Rings
0
Rotatable Bonds
56
Van der Waals Molecular Volume
1462.00
Topological Polar Surface Area
460.84
Hydrogen Bond Donors
17
Hydrogen Bond Acceptors
26
logP
12.12
Molar Refractivity
385.28
Admin
Created at
-
Updated at
26th Jul 2021