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CHEBI:214293 - Myrothecisin B

ChEBI IDCHEBI:214293
ChEBI NameMyrothecisin B
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SubmitterMetaboLights
DownloadsMolfile
FormulaC25H34O7
Net Charge0
Average Mass446.540
Monoisotopic Mass446.23045
SMILESCC(=O)O[C@H]1[C@H](O)C[C@@]2(C)[C@@H](CC[C@@H](C)[C@]23Cc2c(cc(CO)c(C=O)c2O)O3)C1(C)C
InChIInChI=1S/C25H34O7/c1-13-6-7-20-23(3,4)22(31-14(2)28)18(29)10-24(20,5)25(13)9-16-19(32-25)8-15(11-26)17(12-27)21(16)30/h8,12-13,18,20,22,26,29-30H,6-7,9-11H2,1-5H3/t13-,18-,20+,22+,24+,25-/m1/s1
InChIKeyNBHMHKSBJDGUEU-WNSSRZBCSA-N
Species of MetaboliteComponentSourceComments
Myrotheciumspecies OUCMDZ-2784 (ncbitaxon:1440508) - PubMed (30275406)
ChEBI Ontology
Outgoing Relation(s)
Myrothecisin B (CHEBI:214293) is a benzofurans (CHEBI:35259)
IUPAC Name 
[(2R,3R,4aS,5R,6R,8aS)-5'-ormyl-3,4'-dihydroxy-6'-(hydroxymethyl)-1,1,4a,6-tetramethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-3H-1-benzouran]-2-yl] acetate
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