Structure Database (LMSD)
Common Name
KDNGD1a(d18:1/18:0)
Systematic Name
KDNα2-3Galβ1-3GalNAcβ1-4(KDNα2-3)Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0601DE02
Formula
Exact Mass
Calculate m/z
1754.918983
Sum Composition
Status
Active (generated by computational methods)
3D model of KDNGD1a(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)
HYKCGIYEYKWFIF-FOXFEZTNSA-N
InChi (Click to copy)
InChI=1S/C80H142N2O39/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-54(95)82-44(45(90)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)42-110-74-63(103)62(102)66(52(40-87)113-74)115-76-65(105)72(121-80(78(108)109)35-47(92)57(97)70(119-80)59(99)49(94)37-84)67(53(41-88)114-76)116-73-55(81-43(3)89)68(60(100)50(38-85)111-73)117-75-64(104)71(61(101)51(39-86)112-75)120-79(77(106)107)34-46(91)56(96)69(118-79)58(98)48(93)36-83/h30,32,44-53,55-76,83-88,90-94,96-105H,4-29,31,33-42H2,1-3H3,(H,81,89)(H,82,95)(H,106,107)(H,108,109)/b32-30+/t44-,45+,46-,47-,48+,49+,50+,51+,52+,53+,55+,56+,57+,58+,59+,60-,61-,62+,63+,64+,65+,66+,67-,68+,69+,70+,71-,72+,73-,74+,75-,76-,79-,80-/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](O)[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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
121
Rings
6
Aromatic Rings
0
Rotatable Bonds
57
Van der Waals Molecular Volume
1670.01
Topological Polar Surface Area
680.81
Hydrogen Bond Donors
25
Hydrogen Bond Acceptors
39
logP
7.57
Molar Refractivity
437.43
Admin
Created at
-
Updated at
26th Jul 2021