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CHEBI:66235 - TMC-1B

ChEBI IDCHEBI:66235
ChEBI NameTMC-1B
Stars
DefinitionA polyene antibiotic that is TMC-1A in which the 2,4-dimethyloct-2-enoyl group has been replaced by a (2E)-2,6-dimethyloct-2-enoyl group. TMC-1B is an antitumour antibiotic isolated from Streptomyces sp. A-230.
Last Modified7 March 2018
DownloadsMolfile
FormulaC28H36N2O7
Net Charge0
Average Mass512.603
Monoisotopic Mass512.25225
SMILESCCC(C)CC/C=C(\C)C(=O)NC1=C[C@@](O)(/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)[C@H](O)CC1=O
InChIInChI=1S/C28H36N2O7/c1-4-18(2)10-9-11-19(3)27(36)29-20-17-28(37,24(34)16-23(20)33)15-8-6-5-7-12-25(35)30-26-21(31)13-14-22(26)32/h5-8,11-12,15,17-18,24,31,34,37H,4,9-10,13-14,16H2,1-3H3,(H,29,36)(H,30,35)/b6-5+,12-7+,15-8+,19-11+/t18?,24-,28+/m1/s1
InChIKeyLTZQMADYCMVTKI-UVJPKDHBSA-N
Species of MetaboliteComponentSourceComments
Streptomyces sp. (ncbitaxon:1931) - PubMed (9031666) Strain: A 230
Roles Classification
Biological Roles:
bacterial metabolite  Any prokaryotic metabolite produced during a metabolic reaction in bacteria.
antimicrobial agent  A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans.
Application:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
TMC-1B (CHEBI:66235) has role antineoplastic agent (CHEBI:35610)
TMC-1B (CHEBI:66235) has role bacterial metabolite (CHEBI:76969)
TMC-1B (CHEBI:66235) is a cyclic ketone (CHEBI:3992)
TMC-1B (CHEBI:66235) is a enamide (CHEBI:51751)
TMC-1B (CHEBI:66235) is a enol (CHEBI:33823)
TMC-1B (CHEBI:66235) is a enone (CHEBI:51689)
TMC-1B (CHEBI:66235) is a polyene antibiotic (CHEBI:26177)
TMC-1B (CHEBI:66235) is a secondary alcohol (CHEBI:35681)
TMC-1B (CHEBI:66235) is a secondary carboxamide (CHEBI:140325)
TMC-1B (CHEBI:66235) is a tertiary alcohol (CHEBI:26878)
IUPAC Name 
(2E)-N-[(3S,4R)-3,4-dihydroxy-3-{(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)amino]-7-oxohepta-1,3,5-trien-1-yl}-6-oxocyclohex-1-en-1-yl]-2,6-dimethyloct-2-enamide
Registry NumbersSources
Reaxys:8178597Reaxys
Citations