CHEBI:169640 - Arnamiol

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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 Arnamiol
ChEBI ID CHEBI:169640
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C24H31ClO6
Net Charge 0
Average Mass 450.960
Monoisotopic Mass 450.18092
InChI InChI=1S/C24H31ClO6/c1-11-18(15(27)6-16(30-5)20(11)25)22(29)31-17-9-24(4)14-8-23(2,3)7-12(14)21(28)13(10-26)19(17)24/h6,12,14,17,21,26-28H,7-10H2,1-5H3
InChIKey OMAGQTXDHXASNM-UHFFFAOYSA-N
SMILES ClC=1C(=C(C(OC2C=3C(C4C(CC(C4)(C)C)C(O)C3CO)(C2)C)=O)C(O)=CC1OC)C
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
Armillaria mellea (NCBI:txid47429) See: DOI
ChEBI Ontology
Outgoing Arnamiol (CHEBI:169640) is a benzoate ester (CHEBI:36054)
Arnamiol (CHEBI:169640) is a sesquiterpenoid (CHEBI:26658)
IUPAC Names
[(2R,4S,7bR)-4-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-2-yl] 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate
[4-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-2-yl] 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate
Manual Xrefs Databases
28576292 ChemSpider
HMDB0035062 HMDB
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