Structure Database (LMSD)
Common Name
KDN-GM2(d18:1/18:0)
Systematic Name
GalNAcβ1-4(KDNα2-3)Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0601DG02
Formula
Exact Mass
Calculate m/z
1342.797288
Sum Composition
Status
Active (generated by computational methods)
3D model of KDN-GM2(d18:1/18:0)
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)
JOXIYCUOYHPCCU-UNHSHPCFSA-N
InChi (Click to copy)
InChI=1S/C65H118N2O26/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-48(76)67-41(42(73)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)39-86-62-55(82)54(81)57(46(37-70)88-62)90-63-56(83)60(93-65(64(84)85)34-43(74)50(77)59(92-65)51(78)44(75)35-68)58(47(38-71)89-63)91-61-49(66-40(3)72)53(80)52(79)45(36-69)87-61/h30,32,41-47,49-63,68-71,73-75,77-83H,4-29,31,33-39H2,1-3H3,(H,66,72)(H,67,76)(H,84,85)/b32-30+/t41-,42+,43-,44+,45+,46+,47+,49+,50+,51+,52-,53+,54+,55+,56+,57+,58-,59+,60+,61-,62+,63-,65-/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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
93
Rings
4
Aromatic Rings
0
Rotatable Bonds
48
Van der Waals Molecular Volume
1323.60
Topological Polar Surface Area
460.84
Hydrogen Bond Donors
17
Hydrogen Bond Acceptors
26
logP
9.00
Molar Refractivity
348.35
Admin
Created at
-
Updated at
26th Jul 2021