CHEBI:214293 - Myrothecisin B

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Myrothecisin B
ChEBI ID CHEBI:214293
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C25H34O7
Net Charge 0
Average Mass 446.540
Monoisotopic Mass 446.23045
InChI InChI=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
InChIKey NBHMHKSBJDGUEU-WNSSRZBCSA-N
SMILES O=C(O[C@@H]1C([C@H]2[C@]([C@]3(OC=4C=C(CO)C(=C(C4C3)O)C=O)[C@H](C)CC2)(C)C[C@H]1O)(C)C)C
Metabolite of Species Details
Myrotheciumspecies OUCMDZ-2784 (NCBI:txid1440508) See: PubMed
ChEBI Ontology
Outgoing 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
Manual Xref Database
71048914 ChemSpider
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