CHEBI:209223 - Allianthrone C

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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 Allianthrone C
ChEBI ID CHEBI:209223
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C36H32Cl2O10
Net Charge 0
Average Mass 695.540
Monoisotopic Mass 694.13725
InChI InChI=1S/C36H32Cl2O10/c1-13(39)5-15-7-17-25(19-11-23(47-3)31(37)35(45)29(19)33(43)27(17)21(41)9-15)26-18-8-16(6-14(2)40)10-22(42)28(18)34(44)30-20(26)12-24(48-4)32(38)36(30)46/h7-14,25-26,39-42,45-46H,5-6H2,1-4H3/t13-,14-,25-,26-/m0/s1
InChIKey KEWBBYQPPLDYMS-YHEDSQBISA-N
SMILES ClC1=C(O)C=2C(=O)C3=C(O)C=C(C[C@@H](O)C)C=C3[C@@H](C2C=C1OC)[C@@H]4C5=C(C(=O)C6=C4C=C(C[C@@H](O)C)C=C6O)C(O)=C(Cl)C(=C5)OC
Metabolite of Species Details
Aspergillus alliaceus (NCBI:txid209559) See: PubMed
ChEBI Ontology
Outgoing Allianthrone C (CHEBI:209223) is a phenylpropanoid (CHEBI:26004)
IUPAC Name
(10S)-2-chloro-10-[(9S)-3-chloro-4,5-dihydroxy-7-[(2S)-2-hydroxypropyl]-2-methoxy-10-oxo-9H-anthracen-9-yl]-1,8-dihydroxy-6-[(2S)-2-hydroxypropyl]-3-methoxy-10H-anthracen-9-one
Manual Xref Database
65323278 ChemSpider
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