CHEBI:169600 - Candesartan N2-glucuronide

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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 Candesartan N2-glucuronide
ChEBI ID CHEBI:169600
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C30H28N6O9
Net Charge 0
Average Mass 616.587
Monoisotopic Mass 616.19178
InChI InChI=1S/C30H28N6O9/c1-2-44-30-31-20-9-5-8-19(28(40)41)21(20)35(30)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)26-32-33-34-36(26)27-24(39)22(37)23(38)25(45-27)29(42)43/h3-13,22-25,27,37-39H,2,14H2,1H3,(H,40,41)(H,42,43)/t22-,23-,24+,25-,27+/m1/s1
InChIKey RGWIRVSYWBHDIC-NUPXYHBHSA-N
SMILES O1[C@H](N2N=NN=C2C=3C(C4=CC=C(CN5C=6C(N=C5OCC)=CC=CC6C(O)=O)C=C4)=CC=CC3)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1C(O)=O
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
ChEBI Ontology
Outgoing Candesartan N2-glucuronide (CHEBI:169600) is a N-glycosyl compound (CHEBI:21731)
IUPAC Name
3-[[4-[2-[1-[(2S,3S,4R,5R,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid