Structure Database (LMSD)
Systematic Name
Galβ1-3(GlcNAcβ1-6)GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0502AF03
Formula
Exact Mass
Calculate m/z
1647.944742
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
Reactions
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Reactions are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
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String Representations
InChiKey (Click to copy)
AZUIMFPMQKGLJB-KCVDRUPPSA-N
InChi (Click to copy)
InChI=1S/C78H141N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-54(90)81-46(47(89)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)42-103-75-66(100)63(97)69(51(40-85)108-75)111-77-67(101)64(98)70(52(41-86)109-77)112-78-68(102)72(59(93)50(39-84)107-78)114-74-56(80-45(4)88)71(113-76-65(99)62(96)58(92)49(38-83)106-76)60(94)53(110-74)43-104-73-55(79-44(3)87)61(95)57(91)48(37-82)105-73/h33,35,46-53,55-78,82-86,89,91-102H,5-32,34,36-43H2,1-4H3,(H,79,87)(H,80,88)(H,81,90)/b35-33+/t46-,47+,48+,49+,50+,51+,52+,53+,55+,56+,57+,58-,59-,60-,61+,62-,63+,64+,65+,66+,67+,68+,69+,70-,71+,72-,73+,74-,75+,76-,77-,78+/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]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(=O)C)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(=O)C)[C@H]3O)[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
114
Rings
6
Aromatic Rings
0
Rotatable Bonds
54
Van der Waals Molecular Volume
1596.31
Topological Polar Surface Area
574.62
Hydrogen Bond Donors
21
Hydrogen Bond Acceptors
33
logP
9.51
Molar Refractivity
422.83
Admin
Created at
-
Updated at
26th Jul 2021