EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:230680 - 3-{(e)-2-[3,5-dihydroxy-4-(3-methyl-2-buten-1-yl)phenyl]vinyl}-2,6-dihydroxyphenyl hydrogen sulfate

Default Structure
ChEBI IDCHEBI:230680
ChEBI Name3-{(e)-2-[3,5-dihydroxy-4-(3-methyl-2-buten-1-yl)phenyl]vinyl}-2,6-dihydroxyphenyl hydrogen sulfate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC19H20O8S
Net Charge0
Average Mass408.428
Monoisotopic Mass408.08789
SMILESCC(C)=CCc1c(O)cc(/C=C/c2ccc(O)c(OS(=O)(=O)O)c2O)cc1O
InChIInChI=1S/C19H20O8S/c1-11(2)3-7-14-16(21)9-12(10-17(14)22)4-5-13-6-8-15(20)19(18(13)23)27-28(24,25)26/h3-6,8-10,20-23H,7H2,1-2H3,(H,24,25,26)/b5-4+
InChIKeyOMUVBLYIQPOCTL-SNAWJCMRSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) feces (BTO:0000440) MetaboLights (MTBLS9087)
ChEBI Ontology
Outgoing Relation(s)
3-{(e)-2-[3,5-dihydroxy-4-(3-methyl-2-buten-1-yl)phenyl]vinyl}-2,6-dihydroxyphenyl hydrogen sulfate (CHEBI:230680) is a organic molecular entity (CHEBI:50860)
IUPAC Name 
[3-[(E)-2-[3,5-dihydroxy-4-(3-methylbut-2-enyl)phenyl]ethenyl]-2,6-dihydroxyphenyl] hydrogen sulate
Manual XrefsDatabases
74851743ChemSpider