CHEBI:212557 - Desmethyldescarbamoyl-5-hydroxynovobiocin

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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 Desmethyldescarbamoyl-5-hydroxynovobiocin
ChEBI ID CHEBI:212557
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information No supplier information found for this compound.
Download Molfile XML SDF
Formula C29H33NO11
Net Charge 0
Average Mass 571.579
Monoisotopic Mass 571.20536
InChI InChI=1S/C29H33NO11/c1-12(2)6-7-14-10-15(11-17(31)20(14)32)26(37)30-19-21(33)16-8-9-18(13(3)24(16)40-27(19)38)39-28-23(35)22(34)25(36)29(4,5)41-28/h6,8-11,22-23,25,28,31-36H,7H2,1-5H3,(H,30,37)/t22-,23+,25+,28+/m0/s1
InChIKey LKYDCHRDOUYSKT-ZJTSJXPUSA-N
SMILES O=C1OC2=C(C=CC(=C2C)O[C@@H]3OC([C@H](O)[C@H]([C@H]3O)O)(C)C)C(=C1NC(=O)C4=CC(O)=C(O)C(=C4)CC=C(C)C)O
Metabolite of Species Details
Streptomycesspecies RJA2961 (NCBI:txid1009462) See: PubMed
ChEBI Ontology
Outgoing Desmethyldescarbamoyl-5-hydroxynovobiocin (CHEBI:212557) is a coumarins (CHEBI:23403)
Desmethyldescarbamoyl-5-hydroxynovobiocin (CHEBI:212557) is a glycoside (CHEBI:24400)
IUPAC Name
3,4-dihydroxy-N-[4-hydroxy-8-methyl-2-oxo-7-[(2R,3R,4R,5R)-3,4,5-trihydroxy-6,6-dimethyloxan-2-yl]oxychromen-3-yl]-5-(3-methylbut-2-enyl)benzamide
Manual Xref Database
90660737 ChemSpider
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