Structure Database (LMSD)
Common Name
Isoglobotriglycosylceramide(d18:1/18:0)
Systematic Name
Galα1-3Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0506AQ02
Formula
Exact Mass
Calculate m/z
1051.701869
Status
Active (generated by computational methods)
3D model of Isoglobotriglycosylceramide(d18:1/18:0)
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)
SBJWPDBWSODSFG-VYPIXBCDSA-N
InChi (Click to copy)
InChI=1S/C54H101NO18/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-42(60)55-37(38(59)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)36-68-52-48(66)46(64)50(41(35-58)71-52)72-54-49(67)51(44(62)40(34-57)70-54)73-53-47(65)45(63)43(61)39(33-56)69-53/h29,31,37-41,43-54,56-59,61-67H,3-28,30,32-36H2,1-2H3,(H,55,60)/b31-29+/t37-,38+,39+,40+,41+,43-,44-,45-,46+,47+,48+,49+,50+,51-,52+,53+,54-/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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
73
Rings
3
Aromatic Rings
0
Rotatable Bonds
41
Van der Waals Molecular Volume
1069.62
Topological Polar Surface Area
313.22
Hydrogen Bond Donors
12
Hydrogen Bond Acceptors
18
logP
9.82
Molar Refractivity
283.35
Admin
Created at
-
Updated at
26th Jul 2021