EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:193933 - {4-[(1E)-3-oxo-3-{4,5,6-trihydroxy-3-[hydroxy(3,4,5-trihydroxyoxan-2-yl)methyl]-2-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-3-en-1-yl}prop-1-en-1-yl]phenyl}oxidanesulfonic acid

ChEBI IDCHEBI:193933
ChEBI Name{4-[(1E)-3-oxo-3-{4,5,6-trihydroxy-3-[hydroxy(3,4,5-trihydroxyoxan-2-yl)methyl]-2-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-3-en-1-yl}prop-1-en-1-yl]phenyl}oxidanesulfonic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H34O19S
Net Charge0
Average Mass694.617
Monoisotopic Mass694.14150
SMILESO=C(/C=C/c1ccc(OS(=O)(=O)O)cc1)C1C(=O)C(C(O)C2OCC(O)C(O)C2O)=C(O)C(O)(C2OC(CO)C(O)C(O)C2O)C1O
InChIInChI=1S/C27H34O19S/c28-7-13-17(32)20(35)22(37)26(45-13)27(40)24(38)14(11(29)6-3-9-1-4-10(5-2-9)46-47(41,42)43)18(33)15(25(27)39)19(34)23-21(36)16(31)12(30)8-44-23/h1-6,12-14,16-17,19-24,26,28,30-32,34-40H,7-8H2,(H,41,42,43)/b6-3+
InChIKeyMDEHVAGYQGYXDB-ZZXKWVIFSA-N
Species of MetaboliteComponentSourceComments
synthetic microbial community (ncbitaxon:3229850) Whole Organism (NCIT:C13413) MetaboLights (MTBLS3129)
ChEBI Ontology
Outgoing Relation(s)
{4-[(1E)-3-oxo-3-{4,5,6-trihydroxy-3-[hydroxy(3,4,5-trihydroxyoxan-2-yl)methyl]-2-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-3-en-1-yl}prop-1-en-1-yl]phenyl}oxidanesulfonic acid (CHEBI:193933) is a C-glycosyl compound (CHEBI:20857)
IUPAC Name 
[4-[(E)-3-oxo-3-[4,5,6-trihydroxy-3-[hydroxy-(3,4,5-trihydroxyoxan-2-yl)methyl]-2-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-3-en-1-yl]prop-1-enyl]phenyl] hydrogen sulate