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CHEBI:203273 - IT-62-B

ChEBI IDCHEBI:203273
ChEBI NameIT-62-B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC39H47NO15
Net Charge0
Average Mass769.797
Monoisotopic Mass769.29457
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3OC1C[C@H]2[C@H](OC(CC(C)O)OC(C)C3OC(C(C)CO)C(=O)N32)[C@H](C)O1
InChIInChI=1S/C39H47NO15/c1-15(14-41)35-37(48)40-22-11-26(51-17(3)36(22)54-25(10-16(2)42)52-18(4)38(40)55-35)53-24-13-39(49,19(5)43)12-21-28(24)34(47)30-29(32(21)45)31(44)20-8-7-9-23(50-6)27(20)33(30)46/h7-9,15-18,22,24-26,35-36,38,41-42,45,47,49H,10-14H2,1-6H3/t15?,16?,17-,18?,22-,24-,25?,26?,35?,36+,38?,39-/m0/s1
InChIKeyJVRLFIBJALHFAP-JLHPLHHJSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (9186553)
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)
IT-62-B (CHEBI:203273) is a anthracycline (CHEBI:48120)
IUPAC Name 
(7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[[(1S,11S,12S)-4-(1-hydroxypropan-2-yl)-9-(2-hydroxypropyl)-7,12-dimethyl-3-oxo-5,8,10,13-tetraoxa-2-azatricyclo[9.4.0.02,6]pentadecan-14-yl]oxy]-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
Manual XrefsDatabases
78445110ChemSpider