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CHEBI:187995 - Apigenin 7,4'-diglucuronide

ChEBI IDCHEBI:187995
ChEBI NameApigenin 7,4'-diglucuronide
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H26O17
Net Charge0
Average Mass622.488
Monoisotopic Mass622.11700
SMILESO=C(O)C1O[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/C27H26O17/c28-11-5-10(41-27-21(35)17(31)19(33)23(44-27)25(38)39)6-14-15(11)12(29)7-13(42-14)8-1-3-9(4-2-8)40-26-20(34)16(30)18(32)22(43-26)24(36)37/h1-7,16-23,26-28,30-35H,(H,36,37)(H,38,39)/t16?,17?,18-,19-,20?,21?,22?,23+,26+,27+/m0/s1
InChIKeyQBUOTXXACHDTNW-PSXJXOKRSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) blood plasma (BTO:0000131) MetaboLights (MTBLS2224)
ChEBI Ontology
Outgoing Relation(s)
Apigenin 7,4'-diglucuronide (CHEBI:187995) is a flavonoids (CHEBI:72544)
Apigenin 7,4'-diglucuronide (CHEBI:187995) is a glucosiduronic acid (CHEBI:24302)
IUPAC Name 
(3S,6S)-6-[4-[7-[(2S,5S,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-4-oxochromen-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Manual XrefsDatabases
LMPK12110361LIPID MAPS
24843415ChemSpider