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
Active (generated by computational methods)
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
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
26th Jul 2021