EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:220274 - (1S,3S)-austrocortirubin 8-O-beta-D-gentiobioside

ChEBI IDCHEBI:220274
ChEBI Name(1S,3S)-austrocortirubin 8-O-beta-D-gentiobioside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H36O17
Net Charge0
Average Mass644.579
Monoisotopic Mass644.19525
SMILESCOc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1O)C(=O)C1=C(C2=O)[C@@H](O)C[C@@](C)(O)C1
InChIInChI=1S/C28H36O17/c1-28(40)4-8-14(9(30)5-28)21(35)15-10(3-11(41-2)18(32)16(15)17(8)31)43-27-25(39)23(37)20(34)13(45-27)7-42-26-24(38)22(36)19(33)12(6-29)44-26/h3,9,12-13,19-20,22-27,29-30,32-34,36-40H,4-7H2,1-2H3/t9-,12+,13+,19+,20+,22-,23-,24+,25+,26+,27+,28-/m0/s1
InChIKeySGVHHDWTFDDBNC-SIZBVWOESA-N
Species of MetaboliteComponentSourceComments
Cortinarius persplendidus (ncbitaxon:742022) - DOI (10.1071/ch99176)
ChEBI Ontology
Outgoing Relation(s)
(1S,3S)-austrocortirubin 8-O-beta-D-gentiobioside (CHEBI:220274) is a hydroxyanthraquinones (CHEBI:37485)
IUPAC Name 
(1S,3S)-1,3,5-trihydroxy-6-methoxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,4-dihydro-1H-anthracene-9,10-dione
Manual XrefsDatabases
78440407ChemSpider