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alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc6S

PropertiesImage
MNX_IDMNXM102604 Image of MNXM102604
referencechebi:71617
formulaC25H42N2O22S
global charge0
mol weight754.67
InChIKeyQGPPPQOFIQXQES-SDJLXEQRSA-N
InChIInChI=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)47-19-12(6-44-50(41,42)43)45-22(38)14(17(19)36)27-8(2)31/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
SMILESCC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@@H](COS(=O)(=O)O)O[C@H]1O
MNX internals
InChI (mnx)InChI=1/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)47-19-12(6-44-50(41,42)43)45-22(38)14(17(19)36)27-8(2)31/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 Image of MNXM102604
SMILES (mnx)[CH3:1][C:7](=[N:26][C@@H:13]1[C@@H:9]([OH:32])[CH2:3][C@@:25]([C:24](=[O:39])[OH:40])([O:49][C@H:21]2[C@@H:16]([OH:35])[C@@H:11]([CH2:5][OH:29])[O:46][C@@H:23]([O:47][C@@H:19]3[C@@H:12]([CH2:6][O:44][S:50]([OH:41])(=[O:42])=[O:43])[O:45][C@@H:22]([OH:38])[C@H:14]([N:27]=[C:8]([CH3:2])[OH:31])[C@H:17]3[OH:36])[C@@H:18]2[OH:37])[O:48][C@H:20]1[C@@H:15]([C@@H:10]([CH2:4][OH:28])[OH:33])[OH:34])[OH:30]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)0
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:71617
chebi:71617
QGPPPQOFIQXQES-SDJLXEQRSA-N 		alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc6S
, O-5-(acetylamino)-3,5-dideoxy-D-glycero-alpha-D-galacto-2-nonulopyranonosyl-(2->3)-O-beta-D-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranose, 6-(hydrogen sulfate)
5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-6-O-sulfo-beta-D-glucopyranose
N-acetyl-alpha-D-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-6-O-sulfo-beta-D-glucosamine
Neu5Aca2-3Galb1-4(6S)GlcNAcb
Neu5Acalpha2-3Galbeta1-4[6OSO3]GlcNAcbeta
alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc6S