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CHEBI:230742 - austrobuxusin h

Default Structure
ChEBI IDCHEBI:230742
ChEBI Nameaustrobuxusin h
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H42O9
Net Charge0
Average Mass534.646
Monoisotopic Mass534.28288
SMILESC=C(C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)[C@H]3O[C@H]3[C@]3(C[C@@H]([C@H](C)OC(=O)CCCCCCCCC)C(=O)O3)[C@]1(C)[C@@H]2O
InChIInChI=1S/C29H42O9/c1-6-7-8-9-10-11-12-13-18(30)35-16(4)17-14-28(38-25(17)32)23-24(37-23)29(34)20-19(15(2)3)21(36-26(20)33)22(31)27(28,29)5/h16-17,19-24,31,34H,2,6-14H2,1,3-5H3/t16-,17-,19-,20+,21+,22+,23+,24-,27-,28+,29-/m0/s1
InChIKeyXXQCVDALCBCQSX-GAFRFUJTSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) feces (BTO:0000440) MetaboLights (MTBLS9087)
ChEBI Ontology
Outgoing Relation(s)
austrobuxusin h (CHEBI:230742) is a organic molecular entity (CHEBI:50860)
IUPAC Name 
[(1S)-1-[(1S,2R,3S,3'S,5R,6S,7R,8S,9R,12R)-2,8-dihydroxy-7-methyl-2',11-dioxo-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-3'-yl]ethyl] decanoate
Manual XrefsDatabases
113385676ChemSpider