CHEBI:228129 - (-)-pestalachloride E

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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 (-)-pestalachloride E
ChEBI ID CHEBI:228129
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C21H22Cl2O6
Net Charge 0
Average Mass 441.300
Monoisotopic Mass 440.07934
InChI InChI=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+/m1/s1
InChIKey OOQNLQGTYGGEEP-ABAIWWIYSA-N
SMILES ClC1=C(OC)C(=C(O)C(=C1C)Cl)[C@@H]2C3=C(C(O)=CC(=C3C[C@H]2C(O)(C)C)O)C=O
Metabolite of Species Details
Pestalotiopsis (NCBI:txid37840) See: DOI
ChEBI Ontology
Outgoing (-)-pestalachloride E (CHEBI:228129) is a methoxybenzenes (CHEBI:51683)
(-)-pestalachloride E (CHEBI:228129) is a phenols (CHEBI:33853)
IUPAC Name
(2R,3S)-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
Manual Xref Database
58196907 ChemSpider
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