Structure Database (LMSD)
Common Name
GalCer(d18:1/24:1(15Z))
Systematic Name
Galβ-Cer(d18:1/24:1(15Z))
Synonyms
LM ID
LMSP0501AC07
Formula
Exact Mass
Calculate m/z
809.674469
Sum Composition
Abbrev Chains
GalCer 18:1;O2/24:1
Status
Active (generated by computational methods)
3D model of GalCer(d18:1/24:1(15Z))
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)
WBOZIXHPUPAOIA-JMDWBTAUSA-N
InChi (Click to copy)
InChI=1S/C48H91NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(40-56-48-47(55)46(54)45(53)43(39-50)57-48)42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,35,37,41-43,45-48,50-51,53-55H,3-16,19-34,36,38-40H2,1-2H3,(H,49,52)/b18-17-,37-35+/t41-,42+,43+,45-,46-,47+,48+/m0/s1
SMILES (Click to copy)
[C@](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
57
Rings
1
Aromatic Rings
0
Rotatable Bonds
40
Van der Waals Molecular Volume
900.00
Topological Polar Surface Area
150.78
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
8
logP
12.86
Molar Refractivity
239.59
Admin
Created at
-
Updated at
26th Jul 2021