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CHEBI:229890 - austrobuxusin k

ChEBI IDCHEBI:229890
ChEBI Nameaustrobuxusin k
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC20H28O9
Net Charge0
Average Mass412.435
Monoisotopic Mass412.17333
SMILESCO[C@@H](C)[C@@]1(O)C[C@@]2(OC1=O)[C@@H]1O[C@@H]1[C@@]1(O)[C@H]3C(=O)O[C@H]([C@H]3C(C)C)[C@@H](O)[C@]12C
InChIInChI=1S/C20H28O9/c1-7(2)9-10-15(22)27-11(9)12(21)17(4)19(13-14(28-13)20(10,17)25)6-18(24,8(3)26-5)16(23)29-19/h7-14,21,24-25H,6H2,1-5H3/t8-,9-,10+,11+,12+,13+,14-,17-,18-,19+,20-/m0/s1
InChIKeyGYLVJXZPOTYBBV-QNZLSBQNSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) feces (BTO:0000440) MetaboLights (MTBLS9087)
ChEBI Ontology
Outgoing Relation(s)
austrobuxusin k (CHEBI:229890) is a γ-lactone (CHEBI:37581)
IUPAC Name 
(1S,2R,3S,3'S,5R,6S,7R,8S,9R,12S)-2,3',8-trihydroxy-3'-[(1S)-1-methoxyethyl]-7-methyl-12-propan-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-2',11-dione
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113385681ChemSpider