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CHEBI:205846 - Phomone A

ChEBI IDCHEBI:205846
ChEBI NamePhomone A
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SubmitterMetaboLights
DownloadsMolfile
FormulaC14H13ClO7
Net Charge0
Average Mass328.704
Monoisotopic Mass328.03498
SMILESO=C(O[C@@H]1C(=O)C(CO)=C[C@@H](O)[C@H]1O)c1cccc(Cl)c1O
InChIInChI=1S/C14H13ClO7/c15-8-3-1-2-7(11(8)19)14(21)22-13-10(18)6(5-16)4-9(17)12(13)20/h1-4,9,12-13,16-17,19-20H,5H2/t9-,12-,13-/m1/s1
InChIKeyXPYAUDIASGKBRW-OASPWFOLSA-N
Species of MetaboliteComponentSourceComments
Phomaspecies (ncbitaxon:1707701) - PubMed (31120358)
ChEBI Ontology
Outgoing Relation(s)
Phomone A (CHEBI:205846) has functional parent salicylic acid (CHEBI:16914)
Phomone A (CHEBI:205846) is a benzoate ester (CHEBI:36054)
Phomone A (CHEBI:205846) is a phenols (CHEBI:33853)
IUPAC Name 
[(1S,5R,6R)-5,6-dihydroxy-3-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl] 3-chloro-2-hydroxybenzoate