Enzyme simulator: glycan entry

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Iterations: 1 +  Style: SNFG | UOXF  
GlcNAc limit: 4 +

Enter or import initial Human milk oligosaccharide
[[[f2]L3Y3L4Y3L4Y6][[f2]L4Y3]L4G] β4 β3 β4 α2 β6 β4 β3 β4 β3 β3 α2
Monoisotopic mass:2112.76835 g/mol
Average mass:2113.93 g/mol
Milk oligosaccharide, expressing epitopes H1 and H2
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Structure identifier: [[[f2]L3Y3L4Y3L4Y6][[f2]L4Y3]L4G]
IUPAC condensed name: [[[Fuca1-2]Galb1-3GlcNAcb1-3Galb1-4GlcNAcb1-3Galb1-4GlcNAcb1-6][[Fuca1-2]Galb1-4GlcNAcb1-3]Galb1-4Glcb1-]
Linear Code: (((Fa2)Ab4GNb3)((Fa2)Ab3GNb3Ab4GNb3Ab4GNb6)Ab4Gb)
GlycoCT condensed: show/hide

Enter a glycan into the text box as either an IUPAC name, or a structure identifier based on single-letter codes for monosaccharides, according to the table below. Click the Draw button to draw the structure; (optionally) click Select to choose a knockout set of enzymes to act on this structure; click React to submit the current structure to Glycologue as a substrate of the enzymes of human-milk oligosaccharide (HMO) biosynthesis. Click Predict to run the enzyme simulator in reverse, to discover a minimal set of enzymes required to produce the current glycan.

(Example) Enter [Neu5Aca2-3Galb1-3[Neu5Aca2-6]GlcNAcb1-3Galb1-4Glcb1-]



The anomericity of monosaccharides is implicit, based on the enzymes of human-milk oligosaccharide (HMO) biosynthesis: L and Y are β-linked while f, S and V are assumed to be α-linked. This can be overridden by placing ‘a’ or ‘b’ after the sugar symbol, thus ‘La3’ would draw an α1,3-linked galactose.

The size of networks produced in simulations can be limited by decreasing the maximum number of GlcNAc residues per glycan using the Control panel. The default value is set to 4.

Symbol key
LetterSymbolIUPAC SymbolDefinitionDefault anomer
f Fuc L-Fucose α
G Glc D-Glucose β
K Kdn 2-Keto-3-deoxy-D-glycero-D-galacto-nononic acid α
L Gal D-Galactose β
M Man D-Mannose α
N Neu5Gc N-Glycolylneuraminic acid α
S Neu5Ac N-Acetylneuraminic acid (sialic acid) α
u IdoA L-Iduronic acid α
V GalNAc N-Acetyl-D-galactosamine α
X Xyl D-Xylose β
Y GlcNAc N-Acetyl-D-glucosamine β
Z GlcA D-Glucuronic acid β
s -HSO3 Sulfate -
a,b Anomeric linkage type -

Site last updated 2023-03-24