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CHEBI:220066 - 13,14-dihydroxy-A52a

ChEBI IDCHEBI:220066
ChEBI Name13,14-dihydroxy-A52a
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H31ClO8
Net Charge0
Average Mass482.957
Monoisotopic Mass482.17075
SMILESCOc1cc(O)c(C(=O)O[C@@H]2C[C@]3(C)[C@H]4CC(C)(CO)C[C@@]4(O)C=C(CO)[C@]23O)c(C)c1Cl
InChIInChI=1S/C24H31ClO8/c1-12-18(14(28)5-15(32-4)19(12)25)20(29)33-17-8-22(3)16-7-21(2,11-27)10-23(16,30)6-13(9-26)24(17,22)31/h5-6,16-17,26-28,30-31H,7-11H2,1-4H3/t16-,17-,21?,22-,23+,24+/m1/s1
InChIKeyGUMAURJUFBPLHI-UJESWJAQSA-N
Species of MetaboliteComponentSourceComments
Armillariaspecies (ncbitaxon:1906949) - PubMed (21376582)
ChEBI Ontology
Outgoing Relation(s)
13,14-dihydroxy-A52a (CHEBI:220066) is a benzoate ester (CHEBI:36054)
13,14-dihydroxy-A52a (CHEBI:220066) is a sesquiterpenoid (CHEBI:26658)
IUPAC Name 
[(2R,2aS,4aR,7aR,7bR)-2a,4a-dihydroxy-3,6-bis(hydroxymethyl)-6,7b-dimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-2-yl] 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate
Manual XrefsDatabases
26335411ChemSpider