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CHEBI:204021 - Xiamycin dimer

ChEBI IDCHEBI:204021
ChEBI NameXiamycin dimer
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC46H48N2O6
Net Charge0
Average Mass724.898
Monoisotopic Mass724.35124
SMILESC[C@@]1(C(=O)O)[C@@H](O)CC[C@]2(C)c3cc4c5ccccc5n(-c5c6c(cc7c5nc5ccccc57)[C@@]5(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@@H]5CC6)c4cc3CC[C@@H]12
InChIInChI=1S/C46H48N2O6/c1-43-19-17-37(49)45(3,41(51)52)35(43)15-13-24-21-34-28(22-30(24)43)26-10-6-8-12-33(26)48(34)40-27-14-16-36-44(2,20-18-38(50)46(36,4)42(53)54)31(27)23-29-25-9-5-7-11-32(25)47-39(29)40/h5-12,21-23,35-38,47,49-50H,13-20H2,1-4H3,(H,51,52)(H,53,54)/t35-,36-,37+,38+,43-,44-,45+,46+/m1/s1
InChIKeyAFGXGLIULLBHQO-LPHIXDDYSA-N
Species of MetaboliteComponentSourceComments
Streptomycesspecies HKI0576 (ncbitaxon:995841) - PubMed (22968942)
ChEBI Ontology
Outgoing Relation(s)
Xiamycin dimer (CHEBI:204021) is a hydroxy steroid (CHEBI:35350)
IUPAC Name 
(16R,17S,18S,21S)-10-[(16R,17S,18S,21S)-17-carboxy-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11-hexaen-12-yl]-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid
Manual XrefsDatabases
78437086ChemSpider