Chlorogenoquinone
PubChem CID: 131750865
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| Compound Synonyms | Chlorogenoquinone, CHEBI:168246, 3-[(Z)-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 158.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 25.0 |
| Description | Forms coloured adducts with amino acids and peptides, implicated in food discolouration. Chlorogenoquinone is found in many foods, some of which are wild carrot, carrot, blackcurrant, and pear. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 702.0 |
| Database Name | fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[(Z)-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid |
| Nih Violation | False |
| Class | Alcohols and polyols |
| Xlogp | -1.7 |
| Superclass | Organooxygen compounds |
| Is Pains | True |
| Subclass | Cyclic alcohols and derivatives |
| Molecular Formula | C16H16O9 |
| Inchi Key | ITENTBHADJNDDH-RQOWECAXSA-N |
| Rotatable Bond Count | 5.0 |
| Synonyms | Chlorogenoquinone |
| Substituent Name | Quinic acid, Quinone, O-benzoquinone, Fatty acid ester, Cyclohexanol, Fatty acyl, Hydroxy acid, Dicarboxylic acid or derivatives, Alpha-hydroxy acid, Alpha,beta-unsaturated carboxylic ester, Enoate ester, Tertiary alcohol, Cyclic ketone, Secondary alcohol, Polyol, Ketone, Carboxylic acid ester, 1,2-diol, Ether, Carboxylic acid, Carboxylic acid derivative, Hydrocarbon derivative, Carbonyl group, Aliphatic homomonocyclic compound |
| Compound Name | Chlorogenoquinone |
| Kingdom | Organic compounds |
| Exact Mass | 352.079 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 352.079 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 352.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C16H16O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,19,21,24H,6-7H2,(H,22,23)/b4-2- |
| Smiles | C1C(C(C(CC1(C(=O)O)O)OC(=O)/C=C\C2=CC(=O)C(=O)C=C2)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Pyrus Communis (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Ribes Nigrum (Plant) Rel Props:Source_db:fooddb_chem_all