CHEBI:209821 - Myrothecol C

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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 Myrothecol C
ChEBI ID CHEBI:209821
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C22H32O5
Net Charge 0
Average Mass 376.493
Monoisotopic Mass 376.22497
InChI InChI=1S/C22H32O5/c1-13-5-6-16-20(2,12-24)7-4-8-21(16,3)15(13)10-22-17(25)9-14(11-23)18(26)19(22)27-22/h9,15-16,18-19,23-24,26H,1,4-8,10-12H2,2-3H3/t15-,16-,18-,19+,20-,21+,22-/m0/s1
InChIKey VUZUKTHJOMFUTI-XKFBSPQISA-N
SMILES O=C1C=C([C@H](O)[C@@H]2[C@]1(O2)C[C@H]3C(=C)CC[C@@H]4[C@@]3(CCC[C@]4(CO)C)C)CO
Metabolite of Species Details
Myrotheciumspecies SC0265 (NCBI:txid1539900) See: PubMed
ChEBI Ontology
Outgoing Myrothecol C (CHEBI:209821) is a cyclohexenones (CHEBI:48953)
IUPAC Name
(1R,5S,6R)-1-[[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-hydroxy-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
Manual Xref Database
34501414 ChemSpider
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