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CHEBI:200770 - (1'S,5'S,6'S)-5',6'-dihydroxy-2',6'-dimethyl-3'-(2''-oxopentyl)cyclohex-2'-en-1'-yl 2,4-dihydroxy-6-methylbenzoate

ChEBI IDCHEBI:200770
ChEBI Name(1'S,5'S,6'S)-5',6'-dihydroxy-2',6'-dimethyl-3'-(2''-oxopentyl)cyclohex-2'-en-1'-yl 2,4-dihydroxy-6-methylbenzoate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H28O7
Net Charge0
Average Mass392.448
Monoisotopic Mass392.18350
SMILESCCCC(=O)CC1=C(C)[C@H](OC(=O)c2c(C)cc(O)cc2O)[C@@](C)(O)[C@@H](O)C1
InChIInChI=1S/C21H28O7/c1-5-6-14(22)8-13-9-17(25)21(4,27)19(12(13)3)28-20(26)18-11(2)7-15(23)10-16(18)24/h7,10,17,19,23-25,27H,5-6,8-9H2,1-4H3/t17-,19-,21-/m0/s1
InChIKeyDTAKGJIOWCMCMB-CUWPLCDZSA-N
Species of MetaboliteComponentSourceComments
Talaromyces (ncbitaxon:5094) - DOI (10.1016/j.tetlet.2015.11.066)
ChEBI Ontology
Outgoing Relation(s)
(1'S,5'S,6'S)-5',6'-dihydroxy-2',6'-dimethyl-3'-(2''-oxopentyl)cyclohex-2'-en-1'-yl 2,4-dihydroxy-6-methylbenzoate (CHEBI:200770) is a 4-hydroxybenzoate ester (CHEBI:79323)
IUPAC Name 
[(1S,5S,6S)-5,6-dihydroxy-2,6-dimethyl-3-(2-oxopentyl)cyclohex-2-en-1-yl] 2,4-dihydroxy-6-methylbenzoate
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78436668ChemSpider