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CHEBI:212889 - 4,5-dihydro-17-O-demethylgeldanamycin

ChEBI IDCHEBI:212889
ChEBI Name4,5-dihydro-17-O-demethylgeldanamycin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H40N2O9
Net Charge0
Average Mass548.633
Monoisotopic Mass548.27338
SMILESCO[C@H]1C[C@H](C)CC2=C(O)C(=CC(=O)C2=O)NC(=O)/C(C)=C/CC[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@H]1O
InChIInChI=1S/C28H40N2O9/c1-14-10-18-24(33)19(13-20(31)25(18)34)30-27(35)15(2)8-7-9-21(37-5)26(39-28(29)36)17(4)12-16(3)23(32)22(11-14)38-6/h8,12-14,16,21-23,26,32-33H,7,9-11H2,1-6H3,(H2,29,36)(H,30,35)/b15-8+,17-12+/t14-,16+,21+,22+,23-,26+/m1/s1
InChIKeyFCNVYIJTHNVTBT-HXRLLXIXSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (28862674)
ChEBI Ontology
Outgoing Relation(s)
4,5-dihydro-17-O-demethylgeldanamycin (CHEBI:212889) is a enol (CHEBI:33823)
4,5-dihydro-17-O-demethylgeldanamycin (CHEBI:212889) is a enone (CHEBI:51689)
IUPAC Name 
[(4E,8S,9S,10E,12S,13R,14S,16R)-13,22-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,19,20-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22)-tetraen-9-yl] carbamate
Manual XrefsDatabases
78439240ChemSpider