Structure Database (LMSD)
Common Name
Isoglobotriglycosylceramide(d18:1/20:0)
Systematic Name
Galα1-3Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0506AQ03
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1079.733169
Formula
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
BHUWZGFARMOALN-ZIRVXTGWSA-N
InChi (Click to copy)
InChI=1S/C56H105NO18/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-44(62)57-39(40(61)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2)38-70-54-50(68)48(66)52(43(37-60)73-54)74-56-51(69)53(46(64)42(36-59)72-56)75-55-49(67)47(65)45(63)41(35-58)71-55/h31,33,39-43,45-56,58-61,63-69H,3-30,32,34-38H2,1-2H3,(H,57,62)/b33-31+/t39-,40+,41+,42+,43+,45-,46-,47-,48+,49+,50+,51+,52+,53-,54+,55+,56-/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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
75
Rings
3
Aromatic Rings
0
Rotatable Bonds
43
Van der Waals Molecular Volume
1104.22
Topological Polar Surface Area
313.22
Hydrogen Bond Donors
12
Hydrogen Bond Acceptors
18
logP
10.60
Molar Refractivity
292.59
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