Structure Database (LMSD)
Common Name
KDN GD1a 2(d18:1/22:0)
Systematic Name
KDNα2-3Galβ1-3(KDNα2-6)GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0601DI04
Formula
Exact Mass
Calculate m/z
1810.981583
Sum Composition
Status
Computationally Generated
3D model of KDN GD1a 2(d18:1/22:0)
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
Biological Context
String Representations
InChiKey (Click to copy)
QQNKAXQIWJKNRU-IRYFTPGVSA-N
InChi (Click to copy)
InChI=1S/C84H150N2O39/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-58(98)86-48(49(93)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)45-114-78-68(107)66(105)72(55(43-90)117-78)121-79-69(108)67(106)71(56(44-91)118-79)120-77-59(85-47(3)92)73(65(104)57(119-77)46-115-83(81(110)111)38-50(94)60(99)74(123-83)62(101)52(96)40-87)122-80-70(109)76(64(103)54(42-89)116-80)125-84(82(112)113)39-51(95)61(100)75(124-84)63(102)53(97)41-88/h34,36,48-57,59-80,87-91,93-97,99-109H,4-33,35,37-46H2,1-3H3,(H,85,92)(H,86,98)(H,110,111)(H,112,113)/b36-34+/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](O)[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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
125
Rings
6
Aromatic Rings
0
Rotatable Bonds
61
Van der Waals Molecular Volume
1739.21
Topological Polar Surface Area
680.81
Hydrogen Bond Donors
25
Hydrogen Bond Acceptors
39
logP
9.13
Molar Refractivity
455.90
Admin
Created at
-
Updated at
21st Jul 2021