CHEBI:206467 - Aspergilol 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 Aspergilol A
ChEBI ID CHEBI:206467
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C34H32O9
Net Charge 0
Average Mass 584.621
Monoisotopic Mass 584.20463
InChI InChI=1S/C34H32O9/c1-4-5-6-7-22(28-17(3)10-21(14-26(28)38)43-20-9-16(2)8-18(35)11-20)29-27(39)15-24-31(33(29)41)34(42)30-23(32(24)40)12-19(36)13-25(30)37/h8-15,22,35-39,41H,4-7H2,1-3H3/t22-/m0/s1
InChIKey PBHGSIRHKIBKSJ-QFIPXVFZSA-N
SMILES O=C1C2=C(O)C(=C(O)C=C2C(=O)C=3C1=C(O)C=C(O)C3)[C@H](C4=C(O)C=C(OC5=CC(O)=CC(=C5)C)C=C4C)CCCCC
Metabolite of Species Details
Aspergillus versicolor (NCBI:txid46472) See: DOI
Aspergillus (NCBI:txid5052) See: PubMed
ChEBI Ontology
Outgoing Aspergilol A (CHEBI:206467) is a hydroxyanthraquinones (CHEBI:37485)
IUPAC Name
1,3,6,8-tetrahydroxy-2-[(1S)-1-[2-hydroxy-4-(3-hydroxy-5-methylphenoxy)-6-methylphenyl]hexyl]anthracene-9,10-dione
Manual Xref Database
58196427 ChemSpider
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