EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:45289 - (1S,4S,5S)-1,4,5-trihydroxy-3-[3-(phenylthio)phenyl]cyclohex-2-ene-1-carboxylic acid

Default Structure
ChEBI IDCHEBI:45289
ChEBI Name(1S,4S,5S)-1,4,5-trihydroxy-3-[3-(phenylthio)phenyl]cyclohex-2-ene-1-carboxylic acid
Stars
Last Modified16 May 2008
DownloadsMolfile
FormulaC19H18O5S
Net Charge0
Average Mass358.415
Monoisotopic Mass358.08749
SMILES[H]OC(=O)[C@]1(O[H])C([H])=C(c2c([H])c([H])c([H])c(Sc3c([H])c([H])c([H])c([H])c3[H])c2[H])[C@@]([H])(O[H])[C@]([H])(O[H])C1([H])[H]
InChIInChI=1S/C19H18O5S/c20-16-11-19(24,18(22)23)10-15(17(16)21)12-5-4-8-14(9-12)25-13-6-2-1-3-7-13/h1-10,16-17,20-21,24H,11H2,(H,22,23)/t16-,17-,19+/m1/s1
InChIKeyQMNMNSINKIFYBV-LMMKCTJWSA-N
ChEBI Ontology
Outgoing Relation(s)
(1S,4S,5S)-1,4,5-trihydroxy-3-[3-(phenylthio)phenyl]cyclohex-2-ene-1-carboxylic acid (CHEBI:45289) is a unclassifieds (CHEBI:27189)
Synonyms  Source
(1R,4R,5R)-1,4,5-trihydroxy-3-[3-(phenylsulfanyl)phenyl]cyclohex-2-ene-1-carboxylic acidPDBeChem
(1S,4S,5S)-1,4,5-trihydroxy-3-[3-(phenylthio)phenyl]cyclohex-2-ene-1-carboxylic acidPDBeChem
Manual XrefsDatabases
RP4PDBeChem