Structure Database (LMSD)
Common Name
(KDN,Neu5Ac)GD1a 2(d18:1/20:0)
Systematic Name
KDNα2-3Galβ1-3(NeuAcα2-6)GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0601CD03
Formula
Exact Mass
Calculate m/z
1823.976832
Sum Composition
Status
Computationally Generated
3D model of (KDN,Neu5Ac)GD1a 2(d18:1/20:0)
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)
RWKQEFLICDMYNK-JHPUOSLWSA-N
InChi (Click to copy)
InChI=1S/C84H149N3O39/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-58(100)87-48(49(95)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)44-115-78-68(108)66(106)72(55(42-91)118-78)122-79-69(109)67(107)71(56(43-92)119-79)121-77-60(86-47(4)94)73(65(105)57(120-77)45-116-83(81(111)112)37-50(96)59(85-46(3)93)74(124-83)62(102)52(98)39-88)123-80-70(110)76(64(104)54(41-90)117-80)126-84(82(113)114)38-51(97)61(101)75(125-84)63(103)53(99)40-89/h33,35,48-57,59-80,88-92,95-99,101-110H,5-32,34,36-45H2,1-4H3,(H,85,93)(H,86,94)(H,87,100)(H,111,112)(H,113,114)/b35-33+/t48-,49+,50-,51-,52+,53+,54+,55+,56+,57+,59+,60+,61+,62+,63+,64-,65-,66+,67+,68+,69+,70+,71-,72+,73+,74+,75+,76-,77-,78+,79-,80-,83+,84-/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](NC(=O)C)[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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
126
Rings
6
Aromatic Rings
0
Rotatable Bonds
60
Van der Waals Molecular Volume
1747.57
Topological Polar Surface Area
689.68
Hydrogen Bond Donors
25
Hydrogen Bond Acceptors
39
logP
8.50
Molar Refractivity
458.26
Admin
Created at
-
Updated at
26th Jul 2021