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CHEBI:224126 - Cinerubin Y

Default Structure
ChEBI IDCHEBI:224126
ChEBI NameCinerubin Y
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC40H46O16
Net Charge0
Average Mass782.792
Monoisotopic Mass782.27859
SMILESCC[C@@]1(O)C[C@H](OC2CCC(OC3CC4OC5CC(=O)C(C)OC5OC4C(C)O3)C(C)O2)c2c(cc3c(c2O)C(=O)c2c(O)ccc(O)c2C3=O)[C@H]1C(=O)OC
InChIInChI=1S/C40H46O16/c1-6-40(48)14-26(29-18(33(40)38(47)49-5)11-19-30(35(29)45)36(46)32-21(42)8-7-20(41)31(32)34(19)44)55-27-10-9-23(16(3)50-27)54-28-13-24-37(17(4)51-28)56-39-25(53-24)12-22(43)15(2)52-39/h7-8,11,15-17,23-28,33,37,39,41-42,45,48H,6,9-10,12-14H2,1-5H3/t15?,16?,17?,23?,24?,25?,26-,27?,28?,33-,37?,39?,40+/m0/s1
InChIKeyVAIHWAZUTZOZAL-NXFHZDARSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - DOI (10.1271/bbb1961.51.3431)
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)
Cinerubin Y (CHEBI:224126) is a anthracycline (CHEBI:48120)
IUPAC Name 
methyl (1R,2R,4S)-4-[5-[(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-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
Manual XrefsDatabases
78445314ChemSpider