CHEBI:174940 - 4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate)

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ChEBI Name 4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate)
ChEBI ID CHEBI:174940
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C15H16O7
Net Charge 0
Average Mass 308.286
Monoisotopic Mass 308.08960
InChI InChI=1S/C15H16O7/c1-7-3-2-4-9(17)11(7)15(21)22-14-12(19)8(6-16)5-10(18)13(14)20/h2-5,10,13-14,16-18,20H,6H2,1H3
InChIKey ZJIDZZXKQOJXMR-UHFFFAOYSA-N
SMILES O(C1C(O)C(O)C=C(C1=O)CO)C(=O)C2=C(C=CC=C2O)C
ChEBI Ontology
Outgoing 4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate) (CHEBI:174940) has functional parent salicylic acid (CHEBI:16914)
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate) (CHEBI:174940) is a benzoate ester (CHEBI:36054)
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate) (CHEBI:174940) is a phenols (CHEBI:33853)
IUPAC Name
[5,6-dihydroxy-3-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl] 2-hydroxy-6-methylbenzoate
Manual Xrefs Databases
20057935 ChemSpider
HMDB0040692 HMDB
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