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CHEBI:206181 - Phomaketide A

ChEBI IDCHEBI:206181
ChEBI NamePhomaketide A
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SubmitterMetaboLights
DownloadsMolfile
FormulaC22H35ClO7
Net Charge0
Average Mass446.968
Monoisotopic Mass446.20713
SMILESCO[C@H]1[C@@H](OC(=O)/C=C/[C@@H](O)[C@H](C)O)CC[C@@](O)(CCl)[C@@H]1[C@@]1(C)O[C@H]1CC=C(C)C
InChIInChI=1S/C22H35ClO7/c1-13(2)6-8-17-21(4,30-17)20-19(28-5)16(10-11-22(20,27)12-23)29-18(26)9-7-15(25)14(3)24/h6-7,9,14-17,19-20,24-25,27H,8,10-12H2,1-5H3/b9-7+/t14-,15+,16-,17-,19-,20-,21-,22+/m0/s1
InChIKeyDSKOJSKVMDWGHT-HMEWBVIMSA-N
Species of MetaboliteComponentSourceComments
Phomaspecies NTOU4195 (ncbitaxon:1889261) - PubMed (27976895)
ChEBI Ontology
Outgoing Relation(s)
Phomaketide A (CHEBI:206181) is a cyclohexanols (CHEBI:23480)
IUPAC Name 
[(1S,2R,3R,4S)-4-(chloromethyl)-4-hydroxy-2-methoxy-3-[(2R,3S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] (E,4R,5S)-4,5-dihydroxyhex-2-enoate
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