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CHEBI:204686 - 19-[(1′ S,4′ R)-4′-hydroxy-1′-methoxy-2′-oxopentyl]geldanamycin

ChEBI IDCHEBI:204686
ChEBI Name19-[(1′ S,4′ R)-4′-hydroxy-1′-methoxy-2′-oxopentyl]geldanamycin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC35H50N2O12
Net Charge0
Average Mass690.787
Monoisotopic Mass690.33638
SMILESCOC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=C([C@H](OC)C(=O)C[C@@H](C)O)C1=O)C2=O
InChIInChI=1S/C35H50N2O12/c1-17-13-22-29(41)27(26(30(42)32(22)47-8)33(48-9)23(39)16-21(5)38)37-34(43)18(2)11-10-12-24(45-6)31(49-35(36)44)20(4)15-19(3)28(40)25(14-17)46-7/h10-12,15,17,19,21,24-25,28,31,33,38,40H,13-14,16H2,1-9H3,(H2,36,44)(H,37,43)/b12-10-,18-11+,20-15+/t17-,19+,21-,24+,25+,28-,31+,33-/m1/s1
InChIKeyNFXTZLQCVNTSMH-FKRTTWPNSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (23656556)
ChEBI Ontology
Outgoing Relation(s)
19-[(1′ S,4′ R)-4′-hydroxy-1′-methoxy-2′-oxopentyl]geldanamycin (CHEBI:204686) is a azamacrocycle (CHEBI:52898)
19-[(1′ S,4′ R)-4′-hydroxy-1′-methoxy-2′-oxopentyl]geldanamycin (CHEBI:204686) is a keratan 6'-sulfate (CHEBI:18331)
IUPAC Name 
[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-21-[(1S,4R)-4-hydroxy-1-methoxy-2-oxopentyl]-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
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