EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:216692 - Roseochelin B

ChEBI IDCHEBI:216692
ChEBI NameRoseochelin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H20O8S
Net Charge0
Average Mass432.450
Monoisotopic Mass432.08789
SMILESCOc1cc(-c2cc(C(=O)O)cc3c(SC)c(O)c(O)c(OC)c23)cc(OC)c1O
InChIInChI=1S/C21H20O8S/c1-27-13-7-9(8-14(28-2)16(13)22)11-5-10(21(25)26)6-12-15(11)19(29-3)17(23)18(24)20(12)30-4/h5-8,22-24H,1-4H3,(H,25,26)
InChIKeyKMYSPGOYOSFGQB-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Roseobacterspecies (ncbitaxon:1907202) - PubMed (28920692)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Roseochelin B (CHEBI:216692) is a naphthoic acid (CHEBI:25483)
IUPAC Name 
6,7-dihydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-methoxy-8-methylsulanylnaphthalene-2-carboxylic acid
Manual XrefsDatabases
62285709ChemSpider