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CHEBI:222962 - Ditrisarubicin C

ChEBI IDCHEBI:222962
ChEBI NameDitrisarubicin C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC60H80N2O21
Net Charge0
Average Mass1165.293
Monoisotopic Mass1164.52536
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]2CC[C@H](O[C@H]4C=CC(=O)[C@H](C)O4)[C@@H](C)O2)[C@@H](C)O1)C(=O)c1cccc(O)c1C3=O
InChIInChI=1S/C60H80N2O21/c1-12-60(70)24-40(79-43-20-32(61(8)9)56(29(6)73-43)81-45-23-38-57(30(7)75-45)83-59-39(77-38)22-36(65)26(3)76-59)47-50(54(69)48-49(53(47)68)52(67)46-31(51(48)66)14-13-15-35(46)64)58(60)82-44-21-33(62(10)11)55(28(5)74-44)80-42-19-17-37(27(4)72-42)78-41-18-16-34(63)25(2)71-41/h13-16,18,25-30,32-33,37-45,55-59,64,68-70H,12,17,19-24H2,1-11H3/t25-,26-,27+,28+,29-,30-,32+,33-,37-,38-,39-,40+,41-,42-,43+,44-,45-,55+,56-,57+,58+,59-,60-/m0/s1
InChIKeySGOOJJACKKMDRV-TZGGBZGSSA-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 C (CHEBI:222962) is a anthracycline (CHEBI:48120)
IUPAC Name 
(7R,9S,10R)-7-[(2S,4R,5R,6S)-4-(dimethylamino)-5-[[(1R,3R,5S,8S,10S,12S,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-[(2S,4S,5S,6R)-4-(dimethylamino)-6-methyl-5-[(2S,5S,6R)-6-methyl-5-[[(2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxyoxan-2-yl]oxy-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
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