CHEBI:176866 - Delta4,5-unsaturated trigalacturonate

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Delta4,5-unsaturated trigalacturonate
ChEBI ID CHEBI:176866
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C18H24O18
Net Charge 0
Average Mass 528.372
Monoisotopic Mass 528.09626
InChI InChI=1S/C18H24O18/c19-2-1-3(13(25)26)32-17(4(2)20)34-10-6(22)8(24)18(36-12(10)15(29)30)35-9-5(21)7(23)16(31)33-11(9)14(27)28/h1-2,4-12,16-24,31H,(H,25,26)(H,27,28)(H,29,30)/t2-,4+,5+,6+,7+,8+,9?,10+,11-,12-,16?,17?,18?/m0/s1
InChIKey OJSLFVXSYWEYPC-CPXHFYNKSA-N
SMILES O(C1O[C@@H]([C@H](OC2OC(=C[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@H]1O)C(O)=O)C3[C@H](O)[C@@H](O)C(O[C@@H]3C(O)=O)O
Metabolite of Species Details
Trypanosoma congolense (NCBI:txid5692) Found in Whole Organism (THESAURUS.OWL#C13413). See: MetaboLights Study
ChEBI Ontology
Outgoing Delta4,5-unsaturated trigalacturonate (CHEBI:176866) is a glucosiduronic acid (CHEBI:24302)
IUPAC Name
(3R,4S)-2-[(2S,3R,4R,5R)-2-carboxy-6-[(2S,4R,5R)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid