EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:219952 - ML-449

ChEBI IDCHEBI:219952
ChEBI NameML-449
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H39NO3
Net Charge0
Average Mass449.635
Monoisotopic Mass449.29299
SMILESCCC/C=C/C=C/CC1C/C=C/C=C(C)/C=C/C=C/C(O)C(O)/C=C(C)/C=C/C=C/C(=O)N1
InChIInChI=1S/C29H39NO3/c1-4-5-6-7-8-9-19-26-20-13-10-16-24(2)17-11-14-21-27(31)28(32)23-25(3)18-12-15-22-29(33)30-26/h6-18,21-23,26-28,31-32H,4-5,19-20H2,1-3H3,(H,30,33)/b7-6+,9-8+,13-10+,17-11+,18-12+,21-14+,22-15+,24-16+,25-23+
InChIKeyQUZNSWBEDCHESP-KLYFDHOZSA-N
Species of MetaboliteComponentSourceComments
Streptomycesspecies (ncbitaxon:1931) - PubMed (19854930)
ChEBI Ontology
Outgoing Relation(s)
ML-449 (CHEBI:219952) is a azamacrocycle (CHEBI:52898)
ML-449 (CHEBI:219952) is a keratan 6'-sulfate (CHEBI:18331)
IUPAC Name 
(3E,5E,7E,11E,13E,15E,17E)-9,10-dihydroxy-7,15-dimethyl-20-[(2E,4E)-octa-2,4-dienyl]-1-azacycloicosa-3,5,7,11,13,15,17-heptaen-2-one
Manual XrefsDatabases
78443722ChemSpider