CHEBI:225557 - Asperaustin C

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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 Asperaustin C
ChEBI ID CHEBI:225557
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C25H32O6
Net Charge 0
Average Mass 428.525
Monoisotopic Mass 428.21989
InChI InChI=1S/C25H32O6/c1-13-22(6)12-16-21(5)10-9-17(26)31-20(3,4)15(21)8-11-23(16,7)24(13)19(28)30-14(2)25(24,29)18(22)27/h9-10,14-16,29H,1,8,11-12H2,2-7H3/t14-,15-,16+,21-,22-,23+,24+,25-/m1/s1
InChIKey HUBJESYCUSZFBU-SIXQDZQHSA-N
SMILES O=C1OC([C@H]2CC[C@]3([C@H]([C@@]2(C=C1)C)C[C@]4(C(=O)[C@]5([C@]3(C(=O)O[C@@H]5C)C4=C)O)C)C)(C)C
Metabolite of Species Details
Aspergillusspecies (NCBI:txid5065) See: PubMed
ChEBI Ontology
Outgoing Asperaustin C (CHEBI:225557) is a γ-lactone (CHEBI:37581)
IUPAC Name
(1R,2S,5S,11S,12S,14R,16R,17R)-16-hydroxy-2,6,6,11,14,17-hexamethyl-20-methylidene-7,18-dioxapentacyclo[12.5.1.01,16.02,12.05,11]icos-9-ene-8,15,19-trione
Manual Xref Database
81367095 ChemSpider
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