Structure Database (LMSD)
Systematic Name
NeuAcα2-6GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0601EK02
Formula
Exact Mass
Calculate m/z
1383.823837
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
Biological Context
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)
RJZHCDKUISCNEX-PZBJFBTRSA-N
InChi (Click to copy)
InChI=1S/C67H121N3O26/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-50(79)70-43(44(76)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)39-89-64-58(85)56(83)61(47(37-72)91-64)95-65-59(86)57(84)60(48(38-73)92-65)94-63-52(69-42(4)75)55(82)54(81)49(93-63)40-90-67(66(87)88)35-45(77)51(68-41(3)74)62(96-67)53(80)46(78)36-71/h31,33,43-49,51-65,71-73,76-78,80-86H,5-30,32,34-40H2,1-4H3,(H,68,74)(H,69,75)(H,70,79)(H,87,88)/b33-31+/t43-,44+,45-,46+,47+,48+,49+,51+,52+,53+,54-,55+,56+,57+,58+,59+,60-,61+,62+,63-,64+,65-,67+/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](NC(=O)C)[C@@H](O)C4)C(O)=O)[C@H](O)[C@H](O)[C@H]3NC(=O)C)[C@H](O)[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
96
Rings
4
Aromatic Rings
0
Rotatable Bonds
49
Van der Waals Molecular Volume
1366.56
Topological Polar Surface Area
469.71
Hydrogen Bond Donors
17
Hydrogen Bond Acceptors
26
logP
9.14
Molar Refractivity
359.95
Admin
Created at
-
Updated at
21st Jul 2021