EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:168279 - Melledonol

ChEBI IDCHEBI:168279
ChEBI NameMelledonol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC23H30O8
Net Charge0
Average Mass434.485
Monoisotopic Mass434.19407
SMILES[H][C@]12[C@@H](O)C(C)(C)C[C@@]1(O)C=C(CO)[C@]1(O)[C@H](OC(=O)c3c(C)cc(O)cc3O)C[C@]21C
InChIInChI=1S/C23H30O8/c1-11-5-13(25)6-14(26)16(11)19(28)31-15-8-21(4)17-18(27)20(2,3)10-22(17,29)7-12(9-24)23(15,21)30/h5-7,15,17-18,24-27,29-30H,8-10H2,1-4H3/t15-,17-,18-,21-,22+,23+/m1/s1
InChIKeyVWIPRLLXWTUBOM-KLMFUOAUSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
Armillaria mellea (ncbitaxon:47429) - DOI (10.1016/s0040-4039(00)95035-4)
ChEBI Ontology
Outgoing Relation(s)
Melledonol (CHEBI:168279) is a benzoate ester (CHEBI:36054)
Melledonol (CHEBI:168279) is a sesquiterpenoid (CHEBI:26658)
IUPAC Names 
[(2R,2aS,4aR,7R,7aS,7bR)-2a,4a,7-trihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-2-yl] 2,4-dihydroxy-6-methylbenzoate
[(2R,2aS,4aS,7R,7aS,7bR)-2a,4a,7-trihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-2-yl] 2,4-dihydroxy-6-methylbenzoate
Manual XrefsDatabases
24655796ChemSpider
78436836ChemSpider