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CHEBI:211429 - Isovanillobiocin

ChEBI IDCHEBI:211429
ChEBI NameIsovanillobiocin
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SubmitterMetaboLights
DownloadsMolfile
FormulaC31H31ClN2O12
Net Charge0
Average Mass659.044
Monoisotopic Mass658.15655
SMILESCOc1cc(C(=O)Nc2c(O)c3ccc(OC4OC(C)(C)C(OC)C(O)C4OC(=O)c4ccc(C)n4)c(Cl)c3oc2=O)ccc1O
InChIInChI=1S/C31H31ClN2O12/c1-13-6-9-16(33-13)28(39)45-25-23(37)26(42-5)31(2,3)46-30(25)43-18-11-8-15-22(36)21(29(40)44-24(15)20(18)32)34-27(38)14-7-10-17(35)19(12-14)41-4/h6-12,23,25-26,30,33,35-37H,1-5H3,(H,34,38)
InChIKeyAKYRQFMQZJFLAE-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (15152806)
ChEBI Ontology
Outgoing Relation(s)
Isovanillobiocin (CHEBI:211429) is a coumarins (CHEBI:23403)
Isovanillobiocin (CHEBI:211429) is a glycoside (CHEBI:24400)
IUPAC Name 
[2-[8-chloro-4-hydroxy-3-[(4-hydroxy-3-methoxybenzoyl)amino]-2-oxochromen-7-yl]oxy-4-hydroxy-5-methoxy-6,6-dimethyloxan-3-yl] 5-methyl-1H-pyrrole-2-carboxylate
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