CHEBI:189253 - 3-dechloro-3-brominapyradiomycin A1

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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 3-dechloro-3-brominapyradiomycin A1
ChEBI ID CHEBI:189253
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C25H30BrClO5
Net Charge 0
Average Mass 525.860
Monoisotopic Mass 524.09651
InChI InChI=1S/C25H30BrClO5/c1-14(2)7-6-8-15(3)9-10-25-21(30)17-11-16(28)12-18(29)20(17)22(31)24(25,27)13-19(26)23(4,5)32-25/h7,9,11-12,19,28-29H,6,8,10,13H2,1-5H3/t19-,24+,25+/m1/s1
InChIKey RETCPPWIOCMJEO-NGXZDTIWSA-N
SMILES Br[C@H]1C(O[C@@]2([C@](Cl)(C1)C(=O)C3=C(C2=O)C=C(O)C=C3O)CC=C(CCC=C(C)C)C)(C)C
Metabolite of Species Details
Arabidopsis thaliana (NCBI:txid3702) Found in leaf (BTO:0000713). See: MetaboLights Study
ChEBI Ontology
Outgoing 3-dechloro-3-brominapyradiomycin A1 (CHEBI:189253) is a menaquinones (CHEBI:25185)
IUPAC Name
(3R,4aR,10aS)-3-bromo-4a-chloro-10a-(3,7-dimethylocta-2,6-dienyl)-6,8-dihydroxy-2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione
Manual Xref Database
78436942 ChemSpider
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