CHEBI:203135 - Myrothecol A

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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 A
ChEBI ID CHEBI:203135
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C22H31ClO5
Net Charge 0
Average Mass 410.940
Monoisotopic Mass 410.18600
InChI InChI=1S/C22H31ClO5/c1-12-5-6-15-20(2,11-25)7-4-8-21(15,3)14(12)9-22-18(27)16(23)13(10-24)17(26)19(22)28-22/h14-15,17,19,24-26H,1,4-11H2,2-3H3/t14-,15-,17-,19+,20-,21+,22-/m0/s1
InChIKey XIDUVLQPKPDYDT-REXFEBDPSA-N
SMILES ClC=1C(=O)[C@@]2(O[C@@H]2[C@H](C1CO)O)C[C@H]3C(=C)CC[C@@H]4[C@@]3(CCC[C@]4(CO)C)C
Metabolite of Species Details
Myrotheciumspecies SC0265 (NCBI:txid1539900) See: PubMed
Paramyrothecium roridum (NCBI:txid1859971) See: DOI
ChEBI Ontology
Outgoing Myrothecol A (CHEBI:203135) is a cyclohexenones (CHEBI:48953)
IUPAC Names
(1R,3R,7R,10S,11S,12R,14R,15R,16S,17R,24S,28R)-10,15,24,28-tetrahydroxy-10,16-dimethyl-2,5,13,18,25-pentaoxaheptacyclo[22.3.1.111,15.114,17.01,3.07,12.07,16]triacont-20-ene-4,19-dione
(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]-3-chloro-5-hydroxy-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
Manual Xref Database
34501412 ChemSpider
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