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CHEBI:221394 - 3-ketotauranin

ChEBI IDCHEBI:221394
ChEBI Name3-ketotauranin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H28O5
Net Charge0
Average Mass372.461
Monoisotopic Mass372.19367
SMILESC=C1CC[C@H]2C(C)(C)C(=O)CC[C@]2(C)[C@H]1CC1=C(O)C(=O)C(CO)=CC1=O
InChIInChI=1S/C22H28O5/c1-12-5-6-17-21(2,3)18(25)7-8-22(17,4)15(12)10-14-16(24)9-13(11-23)19(26)20(14)27/h9,15,17,23,27H,1,5-8,10-11H2,2-4H3/t15-,17-,22+/m0/s1
InChIKeyQMIRFTXAKMDLAF-GIMINZRKSA-N
Species of MetaboliteComponentSourceComments
Phyllostictaspeciesnarum (ncbitaxon:143791) - PubMed (18247573)
ChEBI Ontology
Outgoing Relation(s)
3-ketotauranin (CHEBI:221394) is a prenylquinone (CHEBI:26255)
IUPAC Name 
2-[[(1S,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]methyl]-3-hydroxy-5-(hydroxymethyl)cyclohexa-2,5-diene-1,4-dione
Manual XrefsDatabases
28284926ChemSpider