EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:198421 - (1S,2R,11R,14R,16S,17S)-2,8,11,16,17-pentahydroxy-16-methyl-19-oxapentacyclo[12.4.1.01,14.02,11.04,9]nonadeca-4(9),5,7,12-tetraene-3,10,18-trione

ChEBI IDCHEBI:198421
ChEBI Name(1S,2R,11R,14R,16S,17S)-2,8,11,16,17-pentahydroxy-16-methyl-19-oxapentacyclo[12.4.1.01,14.02,11.04,9]nonadeca-4(9),5,7,12-tetraene-3,10,18-trione
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC19H16O9
Net Charge0
Average Mass388.328
Monoisotopic Mass388.07943
SMILESC[C@]1(O)C[C@@]23C=C[C@]4(O)C(=O)c5c(O)cccc5C(=O)[C@]4(O)[C@@]2(O3)C(=O)[C@H]1O
InChIInChI=1S/C19H16O9/c1-15(25)7-16-5-6-17(26)12(22)10-8(3-2-4-9(10)20)11(21)18(17,27)19(16,28-16)14(24)13(15)23/h2-6,13,20,23,25-27H,7H2,1H3/t13-,15+,16+,17+,18-,19-/m1/s1
InChIKeyNKBYOOYDVLADDT-OPIBAUODSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - DOI (10.1021/jo00081a020)
ChEBI Ontology
Outgoing Relation(s)
(1S,2R,11R,14R,16S,17S)-2,8,11,16,17-pentahydroxy-16-methyl-19-oxapentacyclo[12.4.1.01,14.02,11.04,9]nonadeca-4(9),5,7,12-tetraene-3,10,18-trione (CHEBI:198421) is a anthraquinone (CHEBI:22580)
IUPAC Name 
(1S,2R,11R,14R,16S,17S)-2,8,11,16,17-pentahydroxy-16-methyl-19-oxapentacyclo[12.4.1.01,14.02,11.04,9]nonadeca-4(9),5,7,12-tetraene-3,10,18-trione
Manual XrefsDatabases
8538263ChemSpider