CHEBI:205570 - Torrubiellone 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 Torrubiellone A
ChEBI ID CHEBI:205570
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C22H29NO7
Net Charge 0
Average Mass 419.474
Monoisotopic Mass 419.19440
InChI InChI=1S/C22H29NO7/c1-2-15(14-24)7-5-3-4-6-8-18(26)19-20(27)17(13-23(30)21(19)28)22(29)11-9-16(25)10-12-22/h3-8,13,15-16,24-25,27,29-30H,2,9-12,14H2,1H3/b4-3+,7-5+,8-6+/t15-,16?,22?/m1/s1
InChIKey WXLPIUFTKBWEGE-LIKPLYNBSA-N
SMILES O=C1N(O)C=C(C2(O)CCC(O)CC2)C(=C1C(=O)/C=C/C=C/C=C/[C@H](CO)CC)O
Metabolite of Species Details
Torrubiella (NCBI:txid153665) See: PubMed
ChEBI Ontology
Outgoing Torrubiellone A (CHEBI:205570) is a aromatic ketone (CHEBI:76224)
IUPAC Name
5-(1,4-dihydroxycyclohexyl)-1,4-dihydroxy-3-[(2E,4E,6E)-8-(hydroxymethyl)deca-2,4,6-trienoyl]pyridin-2-one
Manual Xref Database
78444812 ChemSpider
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