Structure Database (LMSD)
Systematic Name
Galα1-4Galβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0509AA01
Formula
Exact Mass
Calculate m/z
861.617744
Sum Composition
Status
Active (generated by computational methods)
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
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.
Click on an edge to display the reaction(s).
String Representations
InChiKey (Click to copy)
HLIJNIKSBCIDGO-XFTFEDPKSA-N
InChi (Click to copy)
InChI=1S/C46H87NO13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(50)34(47-38(51)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)33-57-45-43(56)41(54)44(37(32-49)59-45)60-46-42(55)40(53)39(52)36(31-48)58-46/h27,29,34-37,39-46,48-50,52-56H,3-26,28,30-33H2,1-2H3,(H,47,51)/b29-27+/t34-,35+,36+,37+,39-,40-,41+,42+,43+,44-,45+,46+/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]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
60
Rings
2
Aromatic Rings
0
Rotatable Bonds
36
Van der Waals Molecular Volume
899.63
Topological Polar Surface Area
232.00
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
13
logP
9.50
Molar Refractivity
238.43
Admin
Created at
-
Updated at
26th Jul 2021