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CHEBI:223395 - Trisarubicinol

ChEBI IDCHEBI:223395
ChEBI NameTrisarubicinol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC40H51NO15
Net Charge0
Average Mass785.840
Monoisotopic Mass785.32587
SMILESC[C@@H]1O[C@@H](O[C@@H]2[C@H](C)O[C@@H](O[C@H]3[C@@H](C)O[C@@H](O[C@H]4C[C@](O)([C@@H](C)O)Cc5c(O)c6c(c(O)c54)C(=O)c4c(O)cccc4C6=O)C[C@@H]3N(C)C)C[C@@H]2O)CCC1=O
InChIInChI=1S/C40H51NO15/c1-16-23(43)10-11-27(51-16)55-39-18(3)53-29(13-25(39)45)56-38-17(2)52-28(12-22(38)41(5)6)54-26-15-40(50,19(4)42)14-21-31(26)37(49)33-32(35(21)47)34(46)20-8-7-9-24(44)30(20)36(33)48/h7-9,16-19,22,25-29,38-39,42,44-45,47,49-50H,10-15H2,1-6H3/t16-,17+,18-,19+,22-,25-,26-,27-,28-,29-,38-,39+,40-/m0/s1
InChIKeyRFRIIINGCQOYCL-HSERIVKWSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (7319909)
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)
Trisarubicinol (CHEBI:223395) is a anthracycline (CHEBI:48120)
IUPAC Name 
(7S,9S)-7-[(2R,4S,5R,6R)-4-(dimethylamino)-5-[(2S,4S,5S,6S)-4-hydroxy-6-methyl-5-[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,6,9,11-tetrahydroxy-9-[(1R)-1-hydroxyethyl]-8,10-dihydro-7H-tetracene-5,12-dione
Manual XrefsDatabases
78443086ChemSpider