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CHEBI:219454 - Geldanamycin E

ChEBI IDCHEBI:219454
ChEBI NameGeldanamycin E
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SubmitterMetaboLights
DownloadsMolfile
FormulaC31H44N2O11
Net Charge0
Average Mass620.696
Monoisotopic Mass620.29451
SMILESCOc1c(O)cc2c(OC(=O)CO)c1C[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)N2
InChIInChI=1S/C31H44N2O11/c1-16-11-20-28(43-25(36)15-34)21(14-22(35)29(20)42-7)33-30(38)17(2)9-8-10-23(40-5)27(44-31(32)39)19(4)13-18(3)26(37)24(12-16)41-6/h8-10,13-14,16,18,23-24,26-27,34-35,37H,11-12,15H2,1-7H3,(H2,32,39)(H,33,38)/b10-8-,17-9+,19-13+/t16-,18+,23+,24+,26-,27+/m1/s1
InChIKeyXGKOWRWJWKRQHX-PAZISRHASA-N
Species of MetaboliteComponentSourceComments
Streptomycesspecies AD-23-14 (ncbitaxon:1571120) - PubMed (28140487)
ChEBI Ontology
Outgoing Relation(s)
Geldanamycin E (CHEBI:219454) is a methoxybenzenes (CHEBI:51683)
IUPAC Name 
[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-9-carbamoyloxy-13,20-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-22-yl] 2-hydroxyacetate
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78440632ChemSpider