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CHEBI:222970 - Ditrisarubicin B

ChEBI IDCHEBI:222970
ChEBI NameDitrisarubicin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC60H80N2O22
Net Charge0
Average Mass1181.292
Monoisotopic Mass1180.52027
SMILESCC[C@]1(O)C[C@@H](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(O)c3c(c(O)c2[C@@H]1O[C@@H]1C[C@H](N(C)C)[C@@H](O[C@@H]2C[C@H]4O[C@H]5CC(=O)[C@@H](C)O[C@@H]5O[C@@H]4[C@@H](C)O2)[C@@H](C)O1)C(=O)c1cccc(O)c1C3=O
InChIInChI=1S/C60H80N2O22/c1-12-60(70)22-39(79-40-16-30(61(8)9)53(25(4)71-40)80-42-20-35-55(27(6)73-42)83-58-37(77-35)18-33(64)23(2)75-58)45-48(52(69)46-47(51(45)68)50(67)44-29(49(46)66)14-13-15-32(44)63)57(60)82-41-17-31(62(10)11)54(26(5)72-41)81-43-21-36-56(28(7)74-43)84-59-38(78-36)19-34(65)24(3)76-59/h13-15,23-28,30-31,35-43,53-59,63,68-70H,12,16-22H2,1-11H3/t23-,24+,25-,26+,27-,28+,30+,31-,35-,36+,37-,38-,39+,40+,41+,42+,43+,53-,54-,55-,56+,57-,58+,59+,60-/m0/s1
InChIKeyMUVMZSPKUBTGDH-XKMCSLBRSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (6630060)
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)
Ditrisarubicin B (CHEBI:222970) is a anthracycline (CHEBI:48120)
IUPAC Name 
(7R,9S,10S)-7-[(2S,4R,5R,6S)-4-(dimethylamino)-5-[[(1S,3S,5S,8S,10S,12R,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-10-[(2R,4S,5R,6R)-4-(dimethylamino)-5-[[(1R,3S,5R,8S,10R,12R,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]oxy]-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
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