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CHEBI:223428 - Rubeomycin B1

ChEBI IDCHEBI:223428
ChEBI NameRubeomycin B1
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC33H43NO13
Net Charge0
Average Mass661.701
Monoisotopic Mass661.27344
SMILESC[C@H](O)C[C@@H](O[C@@H]1[C@H](C)OC(OC2C[C@](O)([C@@H](C)O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(O)cccc2C4=O)C[C@@H]1N)O[C@@H](C)CO
InChIInChI=1S/C33H43NO13/c1-13(36)8-22(44-14(2)12-35)47-32-15(3)45-23(9-19(32)34)46-21-11-33(43,16(4)37)10-18-25(21)31(42)27-26(29(18)40)28(39)17-6-5-7-20(38)24(17)30(27)41/h5-7,13-16,19,21-23,32,35-38,40,42-43H,8-12,34H2,1-4H3/t13-,14-,15-,16+,19-,21?,22+,23?,32+,33-/m0/s1
InChIKeyQSLSPJFMOXHLJX-VDTLOKLVSA-N
Species of MetaboliteComponentSourceComments
Actinomadura (ncbitaxon:1988) - PubMed (7319927)
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)
Rubeomycin B1 (CHEBI:223428) is a anthracycline (CHEBI:48120)
IUPAC Name 
(9S)-7-[(4S,5S,6S)-4-amino-5-[(1R,3S)-3-hydroxy-1-[(2S)-1-hydroxypropan-2-yl]oxybutoxy]-6-methyloxan-2-yl]oxy-4,6,9,11-tetrahydroxy-9-[(1R)-1-hydroxyethyl]-8,10-dihydro-7H-tetracene-5,12-dione
Manual XrefsDatabases
78443092ChemSpider