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CHEBI:224944 - Serirubicin

ChEBI IDCHEBI:224944
ChEBI NameSerirubicin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC60H80N2O21
Net Charge0
Average Mass1165.293
Monoisotopic Mass1164.52536
SMILESCC[C@@]1(O)C[C@H](OC2CC(N(C)C)C(OC3CC4OC5CC(=O)C(C)OC5OC4C(C)O3)C(C)O2)c2cc3c(c(O)c2[C@H]1OC1CC(N(C)C)C(OC2CC4OC5CC(=O)C(C)OC5OC4C(C)O2)C(C)O1)C(=O)c1cccc(O)c1C3=O
InChIInChI=1S/C60H80N2O21/c1-12-60(69)23-42(78-43-17-33(61(8)9)53(26(4)70-43)79-45-21-38-55(28(6)72-45)82-58-40(76-38)19-36(64)24(2)74-58)31-16-32-48(50(66)30-14-13-15-35(63)47(30)51(32)67)52(68)49(31)57(60)81-44-18-34(62(10)11)54(27(5)71-44)80-46-22-39-56(29(7)73-46)83-59-41(77-39)20-37(65)25(3)75-59/h13-16,24-29,33-34,38-46,53-59,63,68-69H,12,17-23H2,1-11H3/t24?,25?,26?,27?,28?,29?,33?,34?,38?,39?,40?,41?,42-,43?,44?,45?,46?,53?,54?,55?,56?,57+,58?,59?,60+/m0/s1
InChIKeyVDYRODQNFIGGDP-GGGLPQKFSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (3860495)
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)
Serirubicin (CHEBI:224944) is a anthracycline (CHEBI:48120)
IUPAC Name 
(7S,9R,10R)-7,10-bis[[4-(dimethylamino)-5-[(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-4,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione