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alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-alpha-D-GalpNAc6S

Properties

Image

Occurences in reactions

MNX_ID

MNXM102590

	#reac
in my sandbox	0
in MNXref (generic)	0
in models (compartimentalized)	0

formula

C₂₅H₄₂N₂O₂₂S

charge

mass

754.19499

reference

chebi:71603

InChIKey

HYRSALCAGYOCTO-HGZOWQQDSA-N

InChI

InChI=1S/C25H42N2O22S/c1-7(30)26-13-9(32)3-25(24(39)40,48-20(13)15(34)10(33)4-28)49-21-16(35)11(5-29)46-23(18(21)37)47-19-14(27-8(2)31)22(38)45-12(17(19)36)6-44-50(41,42)43/h9-23,28-29,32-38H,3-6H2,1-2H3,(H,26,30)(H,27,31)(H,39,40)(H,41,42,43)/t9-,10+,11+,12+,13+,14+,15+,16-,17-,18+,19+,20+,21-,22-,23-,25-/m0/s1

SMILES

CC(=O)N[C@@H]1[C@@H](O)C[C@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](NC(C)=O)[C@@H](O)O[C@H](COS(=O)(=O)O)[C@@H]3O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:71603 chebi:71603	alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-alpha-D-GalpNAc6S 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-6-O-sulfo-alpha-D-galactopyranose Neu5Aca2-3Galb1-3(6S)GalNAca Neu5Acalpha2-3Galbeta1-3[6OSO3]GalNAcalpha WURCS=2.0/3,3,2/[a2112h-1a_1-5_2NCC/3=O_6OSO/3=O/3=O][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3/a3-b1_b3-c2 alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-6-O-sulfo-alpha-D-galactosamine alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-alpha-D-GalNAc6S