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CHEBI:187596 - Theacitrin A

ChEBI IDCHEBI:187596
ChEBI NameTheacitrin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC37H28O18
Net Charge0
Average Mass760.613
Monoisotopic Mass760.12756
SMILESO=C1C(O)=CC2(C3Oc4cc(O)cc(O)c4CC3OC(=O)c3cc(O)c(O)c(O)c3)C(=C1O)C(=O)C1(O)C(=O)C=C(C3Oc4cc(O)cc(O)c4CC3O)C12
InChIInChI=1S/C37H28O18/c38-12-3-17(40)14-7-21(44)31(53-23(14)5-12)16-9-26(46)37(52)32(16)36(10-22(45)29(48)30(49)27(36)33(37)50)34-25(8-15-18(41)4-13(39)6-24(15)54-34)55-35(51)11-1-19(42)28(47)20(43)2-11/h1-6,9-10,21,25,31-32,34,38-45,47,49,52H,7-8H2
InChIKeyWCQMIZTZMRUYPY-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
Theacitrin A (CHEBI:187596) is a gallate ester (CHEBI:37576)
IUPAC Name 
[2-[3a,5,7-trihydroxy-3,4,6-trioxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)-8bH-cyclopenta[a]inden-8a-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
Manual XrefsDatabases
35013396ChemSpider
HMDB0031888HMDB