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CHEBI:168539 - Erysothiopine

ChEBI IDCHEBI:168539
ChEBI NameErysothiopine
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC19H21NO7S
Net Charge0
Average Mass407.444
Monoisotopic Mass407.10387
SMILESCOC1C=CC2=CCN3CCc4cc(OS(=O)(=O)CC(=O)O)c(O)cc4C23C1
InChIInChI=1S/C19H21NO7S/c1-26-14-3-2-13-5-7-20-6-4-12-8-17(27-28(24,25)11-18(22)23)16(21)9-15(12)19(13,20)10-14/h2-3,5,8-9,14,21H,4,6-7,10-11H2,1H3,(H,22,23)
InChIKeyHNDYDGVKLJMGCM-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
Erysothiopine (CHEBI:168539) is a alkaloid (CHEBI:22315)
IUPAC Name 
2-[(12-hydroxy-2-methoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-11-yl)oxysulonyl]acetic acid
Manual XrefsDatabases
35013167ChemSpider
HMDB0030257HMDB