CHEBI:211798 - Duclauxin

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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 Duclauxin
ChEBI ID CHEBI:211798
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C29H22O11
Net Charge 0
Average Mass 546.484
Monoisotopic Mass 546.11621
InChI InChI=1S/C29H22O11/c1-9-5-14(32)18-20-15(9)23(34)21-25(40-11(3)30)28(20,8-39-27(18)36)24-22(33)12-7-38-26(35)17-13(31)6-10(2)19(16(12)17)29(21,24)37-4/h5-7,21,24-25,31-32H,8H2,1-4H3
InChIKey WBQDAYWQELBEPU-UHFFFAOYSA-N
SMILES O=C1OC=C2C(=O)C3C45C=6C(C(=O)OC4)=C(O)C=C(C6C(C(C3(C=7C2=C1C(O)=CC7C)OC)C5OC(=O)C)=O)C
Metabolite of Species Details
Penicillium (NCBI:txid5073) See: PubMed
ChEBI Ontology
Outgoing Duclauxin (CHEBI:211798) is a isocoumarins (CHEBI:38758)
IUPAC Name
(9,19-dihydroxy-13-methoxy-11,17-dimethyl-3,7,15,21-tetraoxo-6,22-dioxaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-4,8,10,12(26),16(25),17,19-heptaen-24-yl) acetate
Manual Xref Database
4526566 ChemSpider
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