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CHEBI:220364 - Specumycin B1

ChEBI IDCHEBI:220364
ChEBI NameSpecumycin B1
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC34H43NO12
Net Charge0
Average Mass657.713
Monoisotopic Mass657.27853
SMILESCOc1cccc2c1C(=O)c1c(cc3c(c1O)[C@@H](O[C@H]1C[C@H](N)[C@H](OC(CC(C)O)OC(C)CO)[C@H](C)O1)C[C@](O)(C(C)=O)C3)C2=O
InChIInChI=1S/C34H43NO12/c1-15(37)9-25(44-16(2)14-36)47-33-17(3)45-26(11-22(33)35)46-24-13-34(42,18(4)38)12-19-10-21-29(31(40)27(19)24)32(41)28-20(30(21)39)7-6-8-23(28)43-5/h6-8,10,15-17,22,24-26,33,36-37,40,42H,9,11-14,35H2,1-5H3/t15?,16?,17-,22-,24-,25?,26-,33+,34-/m0/s1
InChIKeyKJLPFHCXNJUKKV-XHQZDOBHSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (29295987)
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)
Specumycin B1 (CHEBI:220364) is a anthracycline (CHEBI:48120)
IUPAC Name 
(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-[3-hydroxy-1-(1-hydroxypropan-2-yloxy)butoxy]-6-methyloxan-2-yl]oxy-6,9-dihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione