CHEBI:172091 - Austalide L

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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 Austalide L
ChEBI ID CHEBI:172091
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/c1-13-15-12-30-21(27)18(15)20(29-6)14-11-16-23(4)8-7-17(26)22(2,3)25(23,28)10-9-24(16,5)31-19(13)14/h16,28H,7-12H2,1-6H3/t16-,23-,24+,25-/m1/s1
InChIKey XTSSAALSNSPVIH-OCFMFRIESA-N
SMILES O1[C@@]2([C@@]([C@@]3([C@](O)(C(C(=O)CC3)(C)C)CC2)C)(CC4=C1C(=C5C(=C4OC)C(OC5)=O)C)[H])C
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in blood plasma (BTO:0000131). See: MetaboLights Study
Homo sapiens (NCBI:txid9606) Found in Pooled sample (NCIT:C45910). See: MetaboLights Study
ChEBI Ontology
Outgoing Austalide L (CHEBI:172091) is a hydroxyisoflavans (CHEBI:76250)
IUPAC Name
(1S,13R,14R,19S)-19-hydroxy-10-methoxy-1,4,14,18,18-pentamethyl-2,7-dioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3(11),4,9-triene-8,17-dione
Manual Xref Database
58828583 ChemSpider
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Registry Number Type Source
87833-52-1 CAS Registry Number ChemIDplus