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CHEBI:228128 - (+)-pestalachloride E

ChEBI IDCHEBI:228128
ChEBI Name(+)-pestalachloride E
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SubmitterMetaboLights
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FormulaC21H22Cl2O6
Net Charge0
Average Mass441.307
Monoisotopic Mass440.07934
SMILESCOc1c(Cl)c(C)c(Cl)c(O)c1[C@H]1c2c(C=O)c(O)cc(O)c2C[C@@H]1C(C)(C)O
InChIInChI=1S/C21H22Cl2O6/c1-8-17(22)19(27)16(20(29-4)18(8)23)15-11(21(2,3)28)5-9-12(25)6-13(26)10(7-24)14(9)15/h6-7,11,15,25-28H,5H2,1-4H3/t11-,15+/m0/s1
InChIKeyOOQNLQGTYGGEEP-XHDPSFHLSA-N
Species of MetaboliteComponentSourceComments
Pestalotiopsis (ncbitaxon:37840) - DOI (10.1039/c6ra00374e)
ChEBI Ontology
Outgoing Relation(s)
(+)-pestalachloride E (CHEBI:228128) is a methoxybenzenes (CHEBI:51683)
(+)-pestalachloride E (CHEBI:228128) is a phenols (CHEBI:33853)
IUPAC Name 
(2S,3R)-3-(3,5-dichloro-2-hydroxy-6-methoxy-4-methylphenyl)-5,7-dihydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1H-indene-4-carbaldehyde
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58196906ChemSpider