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CHEBI:187823 - Apigenin 7-glucuronide-4'-(6''-malonylglucoside)

ChEBI IDCHEBI:187823
ChEBI NameApigenin 7-glucuronide-4'-(6''-malonylglucoside)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H30O19
Net Charge0
Average Mass694.551
Monoisotopic Mass694.13813
SMILESO=C(O)CC(=O)OCC1O[C@@H](Oc2ccc(-c3cc(=O)c4c(O)cc(O[C@@H]5O[C@@H](C(=O)O)[C@@H](O)C(O)C5O)cc4o3)cc2)C(O)C(O)[C@@H]1O
InChIInChI=1S/C30H30O19/c31-13-5-12(46-30-26(41)23(38)24(39)27(49-30)28(42)43)6-16-20(13)14(32)7-15(47-16)10-1-3-11(4-2-10)45-29-25(40)22(37)21(36)17(48-29)9-44-19(35)8-18(33)34/h1-7,17,21-27,29-31,36-41H,8-9H2,(H,33,34)(H,42,43)/t17?,21-,22?,23?,24+,25?,26?,27-,29-,30-/m1/s1
InChIKeyKWPZKEPPMDOLFK-DULDZXOESA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
Apigenin 7-glucuronide-4'-(6''-malonylglucoside) (CHEBI:187823) is a flavonoids (CHEBI:72544)
Apigenin 7-glucuronide-4'-(6''-malonylglucoside) (CHEBI:187823) is a glucosiduronic acid (CHEBI:24302)
IUPAC Name 
(2R,3S,6S)-6-[2-[4-[(2S,5S)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Manual XrefsDatabases
24843443ChemSpider
LMPK12110389LIPID MAPS