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CHEBI:224520 - Epelmycin B

ChEBI IDCHEBI:224520
ChEBI NameEpelmycin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC42H51NO16
Net Charge0
Average Mass825.861
Monoisotopic Mass825.32078
SMILESCC[C@@]1(O)C[C@@H](O[C@H]2C[C@@H](N(C)C)[C@@H](O[C@@H]3C[C@@H]4O[C@H]5CC(=O)[C@H](C)O[C@@H]5O[C@@H]4[C@H](C)O3)[C@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O
InChIInChI=1S/C42H51NO16/c1-8-42(51)15-25(29-30(33(42)40(50)52-7)37(49)31-32(36(29)48)35(47)28-19(34(31)46)10-9-11-21(28)44)57-26-12-20(43(5)6)38(17(3)53-26)58-27-14-23-39(18(4)54-27)59-41-24(56-23)13-22(45)16(2)55-41/h9-11,16-18,20,23-27,33,38-39,41,44,48-49,51H,8,12-15H2,1-7H3/t16-,17-,18-,20+,23-,24-,25+,26-,27+,33-,38-,39+,41+,42+/m0/s1
InChIKeyDKXGZTHFCJJLIP-PGFBMTGHSA-N
Species of MetaboliteComponentSourceComments
Streptomyces violaceus (ncbitaxon:1936) - PubMed (1955394)
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
Epelmycin B (CHEBI:224520) is a anthracycline (CHEBI:48120)
IUPAC Name 
methyl (1R,2R,4R)-4-[(2R,4R,5R,6S)-4-(dimethylamino)-5-[[(1R,3S,5S,8S,10S,12R,14S)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]oxy]-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
Manual XrefsDatabases
78443214ChemSpider