help me about build hypothesis

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Nguyen quang Tung

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Nov 5, 2024, 11:49:14 PM11/5/24
to GlycReSoft
i want build a hypothesis with reducing end structure ( 1,6-dideoxy-1,6- anhydroHex) how i can build this hypothesis it ? 
and Could i build hypothesis about Acid glucuronic and D- glucosamine instead of Hex and HexNAc. whether the mass and structure results are much different?
thanks 

Joshua Klein

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Nov 11, 2024, 10:39:10 PM11/11/24
to Nguyen quang Tung, GlycReSoft
GlycReSoft supports those monosaccharides, but you need to write them in compact three-letter code. Glucuronic acid is GlcA, Glucosamine is GlcN, and the reducing end monosaccharide is d,dHex. In GlycReSoft, the reduction type refers to a modification on the reducing end monosaccharide, so it's not applicable here. It sounds like you're working with glycosaminoglycans, in which case you likely want to apply a constraint so that you don't have unreasonable compositions of disaccharides:

image.png

This produces the following composition list:
Composition                       Theoretical Mass
d,d-Hex 1 HexN 1 a-Hex 1 485.1745
d,d-Hex 1 HexN 2 a-Hex 1 646.2433
d,d-Hex 1 HexN 1 a-Hex 2 661.2065
d,d-Hex 1 HexN 2 a-Hex 2 822.2754
d,d-Hex 1 HexN 3 a-Hex 2 983.3442
d,d-Hex 1 HexN 2 a-Hex 3 998.3074
d,d-Hex 1 HexN 3 a-Hex 3 1159.3762
d,d-Hex 1 HexN 4 a-Hex 3 1320.4451
d,d-Hex 1 HexN 3 a-Hex 4 1335.4083
d,d-Hex 1 HexN 4 a-Hex 4 1496.4771 


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Joshua Klein

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