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

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 4,5-dihydro-17-O-demethylgeldanamycin
ChEBI ID CHEBI:212889
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C28H40N2O9
Net Charge 0
Average Mass 548.633
Monoisotopic Mass 548.27338
InChI InChI=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
InChIKey FCNVYIJTHNVTBT-HXRLLXIXSA-N
SMILES O=C1NC=2C(O)=C(C(=O)C(C2)=O)C[C@H](C[C@H](OC)[C@H](O)[C@H](C=C([C@@H]([C@H](CCC=C1C)OC)OC(=O)N)C)C)C
Metabolite of Species Details
Streptomyces (NCBI:txid1883) See: PubMed
ChEBI Ontology
Outgoing 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 Xref Database
78439240 ChemSpider
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