CHEBI:199254 - Myrothecol H

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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 H
ChEBI ID CHEBI:199254
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/c1-14-5-6-18-20(2,13-24)7-4-8-21(18,3)16(14)10-22(27)11-17(25)15(12-23)9-19(22)26/h9,16,18,23-24,27H,1,4-8,10-13H2,2-3H3/t16-,18-,20-,21+,22+/m0/s1
InChIKey TYJBCNJREWYSDL-WROXGLCASA-N
SMILES O=C1C=C(C(=O)C[C@]1(O)C[C@H]2C(=C)CC[C@@H]3[C@@]2(CCC[C@]3(CO)C)C)CO
Metabolite of Species Details
Myrotheciumspecies SC0265 (NCBI:txid1539900) See: PubMed
ChEBI Ontology
Outgoing Myrothecol H (CHEBI:199254) is a prenylquinone (CHEBI:26255)
IUPAC Name
(5R)-5-[[(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-2-(hydroxymethyl)cyclohex-2-ene-1,4-dione
Manual Xref Database
78436481 ChemSpider
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