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CHEBI:234161 - 3-O-(β-D-Xyl-(1→3)-[β-D-Gal-(1→2)]-β-D-GlcA)-quillate

ChEBI IDCHEBI:234161
ChEBI Name3-O-(β-D-Xyl-(1→3)-[β-D-Gal-(1→2)]-β-D-GlcA)-quillate
Stars
ASCII Name3-O-(beta-D-Xyl-(1->3)-[beta-D-Gal-(1->2)]-beta-D-GlcA)-quillate
DefinitionMajor species at pH 7.3.
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC47H70O20
Net Charge-2
Average Mass955.057
Monoisotopic Mass954.44714
SMILES[H][C@]12CC=C3[C@]4([H])CC(C)(C)CC[C@]4(C(=O)[O-])[C@H](O)C[C@@]3(C)[C@]1(C)CC[C@]1([H])[C@]2(C)CC[C@H](O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@]1(C)C=O
InChIInChI=1S/C47H72O20/c1-42(2)13-14-47(41(60)61)21(15-42)20-7-8-25-43(3)11-10-27(44(4,19-49)24(43)9-12-45(25,5)46(20,6)16-26(47)51)64-40-36(67-39-32(56)30(54)29(53)23(17-48)63-39)34(33(57)35(66-40)37(58)59)65-38-31(55)28(52)22(50)18-62-38/h7,19,21-36,38-40,48,50-57H,8-18H2,1-6H3,(H,58,59)(H,60,61)/p-2/t21-,22+,23+,24+,25+,26+,27-,28-,29-,30-,31+,32+,33-,34-,35-,36+,38-,39-,40+,43-,44-,45+,46+,47+/m0/s1
InChIKeyKUOJCJXXMJCHIN-OOIFEJPQSA-L
ChEBI Ontology
Outgoing Relation(s)
3-O-(β-D-Xyl-(1→3)-[β-D-Gal-(1→2)]-β-D-GlcA)-quillate (CHEBI:234161) is a monocarboxylic acid anion (CHEBI:35757)
Synonyms  Source
3-O-{β-D-Xylp-(1→3)-[β-D-Galp-(1→2)]-β-D-GlcpA}-quillateSUBMITTER
3-O-{β-D-xylopyranosyl-(1→3)-[β-D-galactopyranosyl-(1→2)]-β-D-glucopyranuronosyl}-quillateSUBMITTER
UniProt Name  Source
3-O-{β-D-Xyl-(1→3)-[β-D-Gal-(1→2)]-β-D-GlcA}-quillateUniProt