CHEBI:220066 - 13,14-dihydroxy-A52a

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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 13,14-dihydroxy-A52a
ChEBI ID CHEBI:220066
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C24H31ClO8
Net Charge 0
Average Mass 482.950
Monoisotopic Mass 482.17075
InChI InChI=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
InChIKey GUMAURJUFBPLHI-UJESWJAQSA-N
SMILES ClC1=C(OC)C=C(O)C(=C1C)C(=O)O[C@H]2[C@@]3(O)C(=C[C@]4(O)CC(C[C@@H]4[C@@]3(C)C2)(CO)C)CO
Metabolite of Species Details
Armillariaspecies (NCBI:txid1906949) See: PubMed
ChEBI Ontology
Outgoing 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 Xref Database
26335411 ChemSpider
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