CHEBI:200680 - (E,E)-6-carbonyl-7-hydroxy-2,4-octadienoic acid 6-strobilactone-B ester

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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 (E,E)-6-carbonyl-7-hydroxy-2,4-octadienoic acid 6-strobilactone-B ester
ChEBI ID CHEBI:200680
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C23H30O7
Net Charge 0
Average Mass 418.486
Monoisotopic Mass 418.19915
InChI InChI=1S/C23H30O7/c1-14(24)16(25)8-5-6-9-18(26)30-17-12-15-13-29-20(27)23(15,28)22(4)11-7-10-21(2,3)19(17)22/h5-6,8-9,12,14,17,19,24,28H,7,10-11,13H2,1-4H3/b8-5+,9-6+/t14?,17-,19+,22+,23+/m1/s1
InChIKey AEKOKNWQDFKVGO-RJMJCDTGSA-N
SMILES O=C1OCC=2[C@@]1(O)[C@@]3([C@H](C(CCC3)(C)C)[C@@H](C2)OC(=O)/C=C/C=C/C(=O)C(O)C)C
Metabolite of Species Details
Aspergillus ustus (NCBI:txid40382) See: PubMed
ChEBI Ontology
Outgoing (E,E)-6-carbonyl-7-hydroxy-2,4-octadienoic acid 6-strobilactone-B ester (CHEBI:200680) is a naphthofuran (CHEBI:39270)
IUPAC Name
[(5R,5aS,9aS,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzouran-5-yl] (2E,4E)-7-hydroxy-6-oxoocta-2,4-dienoate
Manual Xref Database
27025549 ChemSpider
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