EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:209986 - Marangucycline A

ChEBI IDCHEBI:209986
ChEBI NameMarangucycline A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H32O9
Net Charge0
Average Mass548.588
Monoisotopic Mass548.20463
SMILESCc1cc(O)c2c3c(ccc2c1)C(=O)c1c(ccc([C@H]2C[C@@H](O)[C@H](O[C@H]4CC[C@@H](O)[C@H](C)O4)[C@@H](C)O2)c1O)C3=O
InChIInChI=1S/C31H32O9/c1-13-10-16-4-5-18-26(25(16)21(33)11-13)29(36)19-7-6-17(28(35)27(19)30(18)37)23-12-22(34)31(15(3)38-23)40-24-9-8-20(32)14(2)39-24/h4-7,10-11,14-15,20,22-24,31-35H,8-9,12H2,1-3H3/t14-,15+,20+,22+,23+,24-,31+/m0/s1
InChIKeyCXZQLGBHGHBRAY-ZBSGZEFESA-N
Species of MetaboliteComponentSourceComments
Streptomycesspecies SCSIO 11594 (ncbitaxon:1653071) - PubMed (25786061)
Roles Classification
Biological Role:
bacterial metabolite  Any prokaryotic metabolite produced during a metabolic reaction in bacteria.
ChEBI Ontology
Outgoing Relation(s)
Marangucycline A (CHEBI:209986) is a angucycline (CHEBI:48130)
IUPAC Name 
1,8-dihydroxy-9-[(2R,4R,5S,6R)-4-hydroxy-5-[(2S,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-3-methylbenzo[a]anthracene-7,12-dione
Manual XrefsDatabases
35516827ChemSpider