CHEBI:216419 - Asperfloketal A

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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 Asperfloketal A
ChEBI ID CHEBI:216419
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C28H38O6
Net Charge 0
Average Mass 470.606
Monoisotopic Mass 470.26684
InChI InChI=1S/C28H38O6/c1-12(2)13(3)24-25-15(5)19-11-21(30)32-26-23(31)22-14(4)18-10-17(29)8-7-16(18)9-20(22)28(33-24,34-25)27(19,26)6/h9,12-13,15,17,19,23-26,29,31H,7-8,10-11H2,1-6H3/t13-,15+,17+,19-,23-,24-,25-,26+,27+,28+/m1/s1
InChIKey JLEFZUGNFYHOCU-GWBUPURTSA-N
SMILES O=C1O[C@@H]2[C@]3([C@@]4(O[C@H]([C@H]([C@H]3C1)C)[C@@H]([C@@H](C(C)C)C)O4)C=5C=C6CC[C@@H](CC6=C(C5[C@H]2O)C)O)C
Metabolite of Species Details
Aspergillus (NCBI:txid5052) See: PubMed
ChEBI Ontology
Outgoing Asperfloketal A (CHEBI:216419) is a organic heterotricyclic compound (CHEBI:26979)
Asperfloketal A (CHEBI:216419) is a organooxygen compound (CHEBI:36963)
IUPAC Name
(1S,7S,12R,13R,17R,18S,19R,20R,22S)-7,12-dihydroxy-10,18,22-trimethyl-20-[(2R)-3-methylbutan-2-yl]-14,21,23-trioxahexacyclo[11.8.1.11,19.02,11.04,9.017,22]tricosa-2(11),3,9-trien-15-one
Manual Xref Database
110417470 ChemSpider
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