1.0 2010-04-08 22:06:03 UTC 2025-11-18 22:54:47 UTC FDB004038 Isochlorogenic acid Trans-neochlorogenic acid belongs to quinic acids and derivatives class of compounds. Those 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. Trans-neochlorogenic acid is slightly soluble (in water) and a weakly acidic compound (based on its pKa). Trans-neochlorogenic acid can be found in coffee and coffee products, fruits, and pear, which makes trans-neochlorogenic acid a potential biomarker for the consumption of these food products. C16H18O9 354.3087 354.095082174 3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid chlorogenic acid OC1CC(O)(CC(OC(=O)\C=C\C2=CC=C(O)C(O)=C2)C1O)C(O)=O InChI=1S/C16H18O9/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/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+ CWVRJTMFETXNAD-DUXPYHPUSA-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 Aromatic homomonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Alpha hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Catechols Cinnamic acid esters Coumaric acids and derivatives Cyclohexanols Dicarboxylic acids and derivatives Enoate esters Fatty acid esters Hydrocarbon derivatives Organic oxides Polyols Styrenes Tertiary alcohols 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Alpha,beta-unsaturated carboxylic ester Alpha-hydroxy acid Aromatic homomonocyclic compound Benzenoid Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Catechol Cinnamic acid ester Cinnamic acid or derivatives Coumaric acid or derivatives Cyclohexanol Dicarboxylic acid or derivatives Enoate ester Fatty acid ester Fatty acyl Hydrocarbon derivative Hydroxy acid Hydroxycinnamic acid or derivatives Monocyclic benzene moiety Organic oxide Phenol Polyol Quinic acid Secondary alcohol Styrene Tertiary alcohol logp -0.27 ChemAxon pka_strongest_acidic 3.33 ChemAxon pka_strongest_basic -3.2 ChemAxon iupac 3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid ChemAxon average_mass 354.3087 ChemAxon mono_mass 354.095082174 ChemAxon smiles OC1CC(O)(CC(OC(=O)\C=C\C2=CC=C(O)C(O)=C2)C1O)C(O)=O ChemAxon formula C16H18O9 ChemAxon inchi InChI=1S/C16H18O9/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/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+ ChemAxon inchikey CWVRJTMFETXNAD-DUXPYHPUSA-N ChemAxon polar_surface_area 164.75 ChemAxon refractivity 83.23 ChemAxon polarizability 33.57 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 8 ChemAxon donor_count 6 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 16748 Specdb::CMs 46907 Specdb::CMs 133746 Specdb::CMs 141480 Specdb::MsMs 78492 Specdb::MsMs 78493 Specdb::MsMs 78494 Specdb::MsMs 138846 Specdb::MsMs 138847 Specdb::MsMs 138848 Specdb::MsMs 2749666 Specdb::MsMs 2749667 Specdb::MsMs 2749668 Specdb::MsMs 2928400 Specdb::MsMs 2928401 Specdb::MsMs 2928402 Specdb::NmrOneD 42842 Specdb::NmrOneD 42843 Specdb::NmrOneD 42844 Specdb::NmrOneD 42845 Specdb::NmrOneD 42846 Specdb::NmrOneD 42847 Specdb::NmrOneD 42848 Specdb::NmrOneD 42849 Specdb::NmrOneD 42850 Specdb::NmrOneD 42851 Specdb::NmrOneD 42852 Specdb::NmrOneD 42853 Specdb::NmrOneD 42854 Specdb::NmrOneD 42855 Specdb::NmrOneD 42856 Specdb::NmrOneD 42857 Specdb::NmrOneD 42858 Specdb::NmrOneD 42859 Specdb::NmrOneD 42860 Specdb::NmrOneD 42861 HMDB0040690 Apple Type 1 specific Malus pumila 283210 Apple cider Type 2 specific Apricot Type 1 specific Prunus armeniaca 36596 Arabica coffee Type 1 specific Coffea arabica 13443 Bilberry Type 1 specific Vaccinium myrtillus 180763 112.5 200.0 25.0 mg/100 g Blackberry Type 1 specific Rubus Broccoli Type 1 specific Brassica oleracea var. italica 36774 Burdock Type 1 specific Arctium lappa 4217 Carrot Type 1 specific Daucus carota ssp. sativus 79200 Cherry tomato Type 1 specific Solanum lycopersicum var. cerasiforme 195583 Chicory Type 1 specific Cichorium intybus 13427 Coffee Type 1 generic Coffea 13442 Common grape Type 1 specific Vitis vinifera 29760 Common thyme Type 1 specific Thymus vulgaris 49992 Common wheat Type 1 specific Triticum aestivum 4565 0.1 0.1 0.1 mg/100 g Date Type 1 specific Phoenix dactylifera 42345 European cranberry Type 1 specific Vaccinium oxycoccos 516948 European plum Type 1 specific Prunus domestica 3758 Fruit juice Type 2 specific Garden tomato Type 1 specific Solanum lycopersicum 4081 Globe artichoke Type 1 specific Cynara scolymus 59895 Green tea Type 1 Lettuce Type 1 specific Lactuca sativa 4236 Olive Type 1 specific Olea europaea 4146 Peach Type 1 specific Prunus persica 3760 Peanut Type 1 specific Arachis hypogaea 3818 0.3 0.3 0.3 mg/100 g Pear Type 1 specific Pyrus communis 23211 Peppermint Type 1 specific Mentha X piperita 34256 Potato Type 1 specific Solanum tuberosum 4113 Quince Type 1 specific Cydonia oblonga 36610 Robusta coffee Type 1 specific Coffea canephora 49390 Sour cherry Type 1 specific Prunus cerasus 140311 Strawberry Type 1 specific Fragaria X ananassa 3747 Sunflower Type 1 specific Helianthus annuus 4232 Sweet cherry Type 1 specific Prunus avium 42229 Sweet potato Type 1 specific Ipomoea batatas 4120 Wild carrot Type 1 specific Daucus carota 4039 Wild leek Type 1 specific Allium ampeloprasum 4681 Anti septic 603 A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans. Anti-oxidant 502 A substance that opposes oxidation or inhibits reactions brought about by dioxygen or peroxides. In European countries, E-numbers for permitted antioxidant food additives are from E 300 to E 324. Cancer preventive 754 A substance that inhibits or prevents the proliferation of neoplasms. Pesticide 1210 Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests.