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CHEBI:230657 - tetrahydropyranyl adriamycin

ChEBI IDCHEBI:230657
ChEBI Nametetrahydropyranyl adriamycin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC32H37NO12
Net Charge0
Average Mass627.643
Monoisotopic Mass627.23158
SMILESCOc1c(C2CCCCO2)ccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
InChIInChI=1S/C32H37NO12/c1-13-26(36)17(33)9-21(44-13)45-19-11-32(41,20(35)12-34)10-16-22(19)29(39)25-24(28(16)38)27(37)15-7-6-14(18-5-3-4-8-43-18)31(42-2)23(15)30(25)40/h6-7,13,17-19,21,26,34,36,38-39,41H,3-5,8-12,33H2,1-2H3/t13-,17-,18?,19-,21-,26+,32-/m0/s1
InChIKeyMVVAFVGPLFLDEU-HUPBRQEDSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
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)
tetrahydropyranyl adriamycin (CHEBI:230657) is a anthracycline (CHEBI:48120)
IUPAC Name 
(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-3-(oxan-2-yl)-8,10-dihydro-7H-tetracene-5,12-dione
Manual XrefsDatabases
66425009ChemSpider