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CHEBI:222976 - Ditrisarubicin A

ChEBI IDCHEBI:222976
ChEBI NameDitrisarubicin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC60H82N2O22
Net Charge0
Average Mass1183.308
Monoisotopic Mass1182.53592
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](O)[C@H](O[C@@H]4CCC(=O)[C@@H](C)O4)[C@H](C)O2)[C@@H](C)O1)C(=O)c1cccc(O)c1C3=O
InChIInChI=1S/C60H82N2O22/c1-12-60(71)23-39(79-41-18-31(61(8)9)55(26(4)73-41)82-44-22-37-57(29(7)76-44)84-59-38(78-37)20-35(65)25(3)77-59)46-49(53(70)47-48(52(46)69)51(68)45-30(50(47)67)14-13-15-34(45)64)58(60)83-42-19-32(62(10)11)54(27(5)74-42)81-43-21-36(66)56(28(6)75-43)80-40-17-16-33(63)24(2)72-40/h13-15,24-29,31-32,36-44,54-59,64,66,69-71H,12,16-23H2,1-11H3/t24-,25-,26-,27-,28+,29+,31-,32-,36+,37-,38+,39-,40-,41+,42-,43-,44+,54+,55+,56-,57+,58-,59+,60-/m1/s1
InChIKeyYSHFQLRUHOZEFD-KJZWKHKUSA-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 A (CHEBI:222976) is a anthracycline (CHEBI:48120)
IUPAC Name 
(7R,9R,10R)-7-[(2R,4R,5R,6R)-4-(dimethylamino)-5-[[(1S,3R,5R,8S,10R,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-[(2R,4R,5R,6R)-4-(dimethylamino)-5-[(2R,4S,5S,6S)-4-hydroxy-6-methyl-5-[(2S,6R)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-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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