CHEBI:205846 - Phomone 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 Phomone A
ChEBI ID CHEBI:205846
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C14H13ClO7
Net Charge 0
Average Mass 328.700
Monoisotopic Mass 328.03498
InChI InChI=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
InChIKey XPYAUDIASGKBRW-OASPWFOLSA-N
SMILES ClC1=C(O)C(C(=O)O[C@@H]2C(=O)C(=C[C@H]([C@H]2O)O)CO)=CC=C1
Metabolite of Species Details
Phomaspecies (NCBI:txid1707701) See: PubMed
ChEBI Ontology
Outgoing 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