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CHEBI:218678 - Aclacinomycin B1

ChEBI IDCHEBI:218678
ChEBI NameAclacinomycin B1
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC42H51NO15
Net Charge0
Average Mass809.862
Monoisotopic Mass809.32587
SMILESCC[C@@]1(O)CC(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(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC
InChIInChI=1S/C42H51NO15/c1-8-42(50)16-28(32-21(34(42)40(49)51-7)12-22-33(37(32)48)36(47)31-20(35(22)46)10-9-11-24(31)44)56-29-13-23(43(5)6)38(18(3)52-29)57-30-15-26-39(19(4)53-30)58-41-27(55-26)14-25(45)17(2)54-41/h9-12,17-19,23,26-30,34,38-39,41,44,48,50H,8,13-16H2,1-7H3/t17-,18-,19-,23-,26-,27-,28?,29-,30-,34-,38+,39+,41-,42+/m0/s1
InChIKeyRQHZAASWYUEYCJ-OYVOKYDQSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (500501)
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)
Aclacinomycin B1 (CHEBI:218678) is a anthracycline (CHEBI:48120)
IUPAC Name 
methyl (1R,2R)-4-[(2R,4S,5S,6S)-4-(dimethylamino)-5-[[(1R,3R,5S,8S,10S,12S,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-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
Manual XrefsDatabases
89709ChemSpider