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CHEBI:209220 - Myrothecine A

ChEBI IDCHEBI:209220
ChEBI NameMyrothecine A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H38O10
Net Charge0
Average Mass546.613
Monoisotopic Mass546.24650
SMILESCC(=O)[C@@]12CC/C=C\C(=O)O[C@@H]3C[C@H]4OC5[C@@H]6CC4(O)C3(C)[C@]5(CC[C@]6(C)O)COC(=O)/C=C(/CCO1)[C@H]2O
InChIInChI=1S/C29H38O10/c1-16(30)28-8-5-4-6-21(31)38-19-13-20-29(35)14-18-24(39-20)27(26(19,29)3,10-9-25(18,2)34)15-36-22(32)12-17(23(28)33)7-11-37-28/h4,6,12,18-20,23-24,33-35H,5,7-11,13-15H2,1-3H3/b6-4-,17-12-/t18-,19+,20+,23+,24?,25-,26?,27+,28+,29?/m0/s1
InChIKeyHGVKMRAJPCHSPC-MBFWONSDSA-N
Species of MetaboliteComponentSourceComments
Myrothecium (ncbitaxon:5531) - PubMed (16673428)
ChEBI Ontology
Outgoing Relation(s)
Myrothecine A (CHEBI:209220) is a macrolide (CHEBI:25106)
IUPAC Name 
(3R,6Z,10S,14Z,19R,22S,23S,26R,29R)-10-acetyl-1,22,29-trihydroxy-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
78445537ChemSpider