CHEBI:230742 - austrobuxusin h

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name austrobuxusin h
ChEBI ID CHEBI:230742
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C29H42O9
Net Charge 0
Average Mass 534.646
Monoisotopic Mass 534.28288
InChI InChI=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
InChIKey XXQCVDALCBCQSX-GAFRFUJTSA-N
SMILES O1[C@@H]2[C@]3(O)[C@]([C@]4(OC(=O)[C@@H](C4)[C@@H](OC(=O)CCCCCCCCC)C)[C@H]12)([C@H](O)[C@@H]5OC(=O)[C@H]3[C@@H]5C(C)=C)C
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in feces (BTO:0000440). See: MetaboLights Study
ChEBI Ontology
Outgoing 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 Xref Database
113385676 ChemSpider
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