Structure Database (LMSD)
Common Name
Isoglobotriglycosylceramide(d18:1/22:0)
Systematic Name
Galα1-3Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0506AQ04
Formula
Exact Mass
Calculate m/z
1107.764469
Status
Active (generated by computational methods)
3D model of Isoglobotriglycosylceramide(d18:1/22:0)
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)
VPPNKGJGSZXLQD-SMOYVFKHSA-N
InChi (Click to copy)
InChI=1S/C58H109NO18/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-46(64)59-41(42(63)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)40-72-56-52(70)50(68)54(45(39-62)75-56)76-58-53(71)55(48(66)44(38-61)74-58)77-57-51(69)49(67)47(65)43(37-60)73-57/h33,35,41-45,47-58,60-63,65-71H,3-32,34,36-40H2,1-2H3,(H,59,64)/b35-33+/t41-,42+,43+,44+,45+,47-,48-,49-,50+,51+,52+,53+,54+,55-,56+,57+,58-/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](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
77
Rings
3
Aromatic Rings
0
Rotatable Bonds
45
Van der Waals Molecular Volume
1138.82
Topological Polar Surface Area
313.22
Hydrogen Bond Donors
12
Hydrogen Bond Acceptors
18
logP
11.38
Molar Refractivity
301.82
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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Admin
Created at
-
Updated at
26th Jul 2021