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CHEBI:213123 - Myrothecine B

ChEBI IDCHEBI:213123
ChEBI NameMyrothecine B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H38O11
Net Charge0
Average Mass562.612
Monoisotopic Mass562.24141
SMILESCC12[C@H]3C[C@H]4OC5[C@H](CC41O)[C@@](C)(O)CC[C@@]52COC(=O)/C=C1/CCO[C@@](C(=O)CO)(CC/C=C\C(=O)O3)[C@@H]1O
InChIInChI=1S/C29H38O11/c1-25(35)8-9-27-15-37-22(33)11-16-6-10-38-28(23(16)34,18(31)14-30)7-4-3-5-21(32)39-19-12-20-29(36,26(19,27)2)13-17(25)24(27)40-20/h3,5,11,17,19-20,23-24,30,34-36H,4,6-10,12-15H2,1-2H3/b5-3-,16-11-/t17-,19+,20+,23+,24?,25-,26?,27+,28+,29?/m0/s1
InChIKeyAXFKYKUPJMVMJF-MBHHRFTBSA-N
Species of MetaboliteComponentSourceComments
Myrothecium (ncbitaxon:5531) - PubMed (16673428)
ChEBI Ontology
Outgoing Relation(s)
Myrothecine B (CHEBI:213123) is a macrolide (CHEBI:25106)
IUPAC Name 
(3R,6Z,10S,14Z,19R,22S,23S,26R,29R)-1,22,29-trihydroxy-10-(2-hydroxyacetyl)-2,22-dimethyl-4,11,17,25-tetraoxahexacyclo[21.3.1.13,26.110,14.02,19.019,24]nonacosa-6,14-diene-5,16-dione
Manual XrefsDatabases
78445524ChemSpider