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CHEBI:208789 - 19-[(1'S,4'R)-4'-hydroxy-1'-methoxy-2'-oxopentyl]-4,5-dihydrogeldanamycin

ChEBI IDCHEBI:208789
ChEBI Name19-[(1'S,4'R)-4'-hydroxy-1'-methoxy-2'-oxopentyl]-4,5-dihydrogeldanamycin
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SubmitterMetaboLights
DownloadsMolfile
FormulaC35H52N2O12
Net Charge0
Average Mass692.803
Monoisotopic Mass692.35203
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)CC/C=C(/C)C(=O)NC(=C([C@H](OC)C(=O)C[C@@H](C)O)C1=O)C2=O
InChIInChI=1S/C35H52N2O12/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/h11,15,17,19,21,24-25,28,31,33,38,40H,10,12-14,16H2,1-9H3,(H2,36,44)(H,37,43)/b18-11-,20-15-/t17-,19+,21-,24+,25+,28-,31+,33-/m1/s1
InChIKeyIWXKDLKUMGGABM-JQUONGNRSA-N
ChEBI Ontology
Outgoing Relation(s)
19-[(1'S,4'R)-4'-hydroxy-1'-methoxy-2'-oxopentyl]-4,5-dihydrogeldanamycin (CHEBI:208789) is a β-hydroxy ketone (CHEBI:55380)
IUPAC Name 
[(4Z,8S,9S,10Z,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),4,10,18-tetraen-9-yl] carbamate
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78437374ChemSpider