Structure Database (LMSD)
Systematic Name
GalNAcβ1-3Galα1-3(GalNAcβ1-4Galβ1-4GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0506AJ02
Formula
Exact Mass
Calculate m/z
1822.992816
Sum Composition
Status
Computationally Generated
3D model of
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)
GANASJNDXKURKC-LGGKBWJMSA-N
InChi (Click to copy)
InChI=1S/C84H150N4O38/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-56(99)88-47(48(98)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)42-113-81-69(109)67(107)75(53(40-93)119-81)124-84-72(112)77(126-83-71(111)76(62(102)51(38-91)117-83)125-80-58(86-45(4)96)65(105)61(101)50(37-90)116-80)63(103)55(121-84)43-114-78-59(87-46(5)97)66(106)73(52(39-92)118-78)123-82-70(110)68(108)74(54(41-94)120-82)122-79-57(85-44(3)95)64(104)60(100)49(36-89)115-79/h32,34,47-55,57-84,89-94,98,100-112H,6-31,33,35-43H2,1-5H3,(H,85,95)(H,86,96)(H,87,97)(H,88,99)/b34-32+/t47-,48+,49+,50+,51+,52+,53+,54+,55+,57+,58+,59+,60-,61-,62-,63-,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74-,75+,76-,77-,78+,79-,80-,81+,82-,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]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(=O)C)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(=O)C)[C@H](O)[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@H]4NC(=O)C)[C@H]3O)[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
126
Rings
7
Aromatic Rings
0
Rotatable Bonds
56
Van der Waals Molecular Volume
1740.06
Topological Polar Surface Area
664.71
Hydrogen Bond Donors
24
Hydrogen Bond Acceptors
38
logP
8.42
Molar Refractivity
460.88
Admin
Created at
-
Updated at
26th Jul 2021