1.0 2010-04-08 22:04:34 UTC 2020-02-24 19:10:07 UTC FDB000460 Chlorogenoquinone 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. Chlorogenoquinone C16H16O9 352.2928 352.07943211 3-{[(2Z)-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid 3-{[(2Z)-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid 24321-18-4 OC1CC(O)(CC(OC(=O)\C=C/C2=CC(=O)C(=O)C=C2)C1O)C(O)=O 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- ITENTBHADJNDDH-RQOWECAXSA-N belongs to the class of organic compounds known as quinic acids and derivatives. Quinic acids and derivatives are compounds containing a quinic acid moiety (or a derivative thereof), which is a cyclitol made up of a cyclohexane ring that bears four hydroxyl groups at positions 1,3.4, and 5, as well as a carboxylic acid at position 1. Quinic acids and derivatives Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols Aliphatic homomonocyclic compounds Alpha hydroxy acids and derivatives Carboxylic acids Cyclohexanols Dicarboxylic acids and derivatives Enoate esters Fatty acid esters Hydrocarbon derivatives O-benzoquinones Organic oxides Polyols Tertiary alcohols Aliphatic homomonocyclic compound Alpha,beta-unsaturated carboxylic ester Alpha-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Cyclic ketone Cyclohexanol Dicarboxylic acid or derivatives Enoate ester Fatty acid ester Fatty acyl Hydrocarbon derivative Hydroxy acid Ketone O-benzoquinone Organic oxide Polyol Quinic acid Quinone Secondary alcohol Tertiary alcohol logp -0.56 ALOGPS logs -2.21 ALOGPS solubility 2.19e+00 g/l ALOGPS logp -0.66 ChemAxon pka_strongest_acidic 3.42 ChemAxon pka_strongest_basic -3.2 ChemAxon iupac 3-{[(2Z)-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid ChemAxon average_mass 352.2928 ChemAxon mono_mass 352.07943211 ChemAxon smiles OC1CC(O)(CC(OC(=O)\C=C/C2=CC(=O)C(=O)C=C2)C1O)C(O)=O ChemAxon formula C16H16O9 ChemAxon 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- ChemAxon inchikey ITENTBHADJNDDH-RQOWECAXSA-N ChemAxon polar_surface_area 158.43 ChemAxon refractivity 83.63 ChemAxon polarizability 32.46 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 8 ChemAxon donor_count 4 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 10402 Specdb::CMs 41313 Specdb::CMs 134832 Specdb::CMs 142566 Specdb::MsMs 68274 Specdb::MsMs 68275 Specdb::MsMs 68276 Specdb::MsMs 126261 Specdb::MsMs 126262 Specdb::MsMs 126263 Specdb::MsMs 2294538 Specdb::MsMs 2294539 Specdb::MsMs 2294540 Specdb::MsMs 2641690 Specdb::MsMs 2641691 Specdb::MsMs 2641692 Specdb::NmrOneD 157910 Specdb::NmrOneD 157911 Specdb::NmrOneD 157912 Specdb::NmrOneD 157913 Specdb::NmrOneD 157914 Specdb::NmrOneD 157915 Specdb::NmrOneD 157916 Specdb::NmrOneD 157917 Specdb::NmrOneD 157918 Specdb::NmrOneD 157919 Specdb::NmrOneD 157920 Specdb::NmrOneD 157921 Specdb::NmrOneD 157922 Specdb::NmrOneD 157923 Specdb::NmrOneD 157924 Specdb::NmrOneD 157925 Specdb::NmrOneD 157926 Specdb::NmrOneD 157927 Specdb::NmrOneD 157928 Specdb::NmrOneD 157929 HMDB29383 #<Reference:0x000055ce31a091a0> Blackcurrant Type 1 specific Ribes nigrum 78511 Carrot Type 1 specific Daucus carota ssp. sativus 79200 Pear Type 1 specific Pyrus communis 23211 Wild carrot Type 1 specific Daucus carota 4039