Structure Database (LMSD)
Common Name
Neu5Ac)GD1a(d18:1/20:0)
Systematic Name
KDNα2-3Galβ1-3GalNAcβ1-4(NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0601CB03
Formula
Exact Mass
Calculate m/z
1823.976832
Sum Composition
Status
Active (generated by computational methods)
3D model of Neu5Ac)GD1a(d18:1/20:0)
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
MCKPCUCERFZQGA-LGPXLVRLSA-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(101)87-48(49(96)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)45-115-78-67(108)66(107)70(56(43-92)118-78)120-80-69(110)76(126-83(81(111)112)37-50(97)59(85-46(3)94)73(123-83)62(103)52(99)39-88)71(57(44-93)119-80)121-77-60(86-47(4)95)72(64(105)54(41-90)116-77)122-79-68(109)75(65(106)55(42-91)117-79)125-84(82(113)114)38-51(98)61(102)74(124-84)63(104)53(100)40-89/h33,35,48-57,59-80,88-93,96-100,102-110H,5-32,34,36-45H2,1-4H3,(H,85,94)(H,86,95)(H,87,101)(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@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](NC(=O)C)[C@@H](O)C3)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
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