EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:169280 - 2-[({3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]-4,5-dihydroxyphenyl}(hydroxy)methylidene)amino]acetic acid

Default Structure
ChEBI IDCHEBI:169280
ChEBI Name2-[({3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]-4,5-dihydroxyphenyl}(hydroxy)methylidene)amino]acetic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC23H17NO14
Net Charge0
Average Mass531.382
Monoisotopic Mass531.06490
SMILESO=C(O)CNC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)c1
InChIInChI=1S/C23H17NO14/c25-11-2-9(3-12(26)18(11)31)22(35)38-16-6-10(4-14(28)20(16)33)23(36)37-15-5-8(1-13(27)19(15)32)21(34)24-7-17(29)30/h1-6,25-28,31-33H,7H2,(H,24,34)(H,29,30)
InChIKeyOTWOBGNAWPEKEZ-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
2-[({3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]-4,5-dihydroxyphenyl}(hydroxy)methylidene)amino]acetic acid (CHEBI:169280) is a carbonyl compound (CHEBI:36586)
IUPAC Name 
2-[[3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4,5-dihydroxybenzoyl]amino]acetic acid
Manual XrefsDatabases
74852162ChemSpider
HMDB0128312HMDB