1.0 2010-04-08 22:14:28 UTC 2019-11-26 03:17:43 UTC FDB019623 3-O-Caffeoyl-4-O-methylquinic acid Constituent of Phyllostachys edulis (moso bamboo). 3-O-Caffeoyl-4-O-methylquinic acid is found in green vegetables. 3-O-Caffeoyl-4-O-methylquinic acid C17H20O9 368.3353 368.110732238 1,3,4-trihydroxy-5-{[(2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid 1,3,4-trihydroxy-5-{[(2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid COC1=C(O)C=CC(\C=C/C(=O)OC2CC(O)(CC(O)C2O)C(O)=O)=C1 InChI=1S/C17H20O9/c1-25-12-6-9(2-4-10(12)18)3-5-14(20)26-13-8-17(24,16(22)23)7-11(19)15(13)21/h2-6,11,13,15,18-19,21,24H,7-8H2,1H3,(H,22,23)/b5-3- RAGZUCNPTLULOL-HYXAFXHYSA-N belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene. Benzanilides Organic compounds Benzenoids Benzene and substituted derivatives Anilides Aromatic homomonocyclic compounds Amino acids Aminobenzoic acids Aniline and substituted anilines Benzamides Benzoic acids Benzoyl derivatives Carboxylic acids Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Organooxygen compounds Organopnictogen compounds Primary amines Secondary carboxylic acid amides Vinylogous amides Amine Amino acid Amino acid or derivatives Aminobenzoic acid Aminobenzoic acid or derivatives Aniline or substituted anilines Aromatic homomonocyclic compound Benzamide Benzanilide Benzoic acid Benzoic acid or derivatives Benzoyl Carboxamide group Carboxylic acid Carboxylic acid derivative Hydrocarbon derivative Monocarboxylic acid or derivatives Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Primary amine Secondary carboxylic acid amide Vinylogous amide logp 0.23 ALOGPS logs -2.08 ALOGPS solubility 3.04e+00 g/l ALOGPS melting_point Mp 200-201° logp -0.12 ChemAxon pka_strongest_acidic 3.33 ChemAxon pka_strongest_basic -3.2 ChemAxon iupac 1,3,4-trihydroxy-5-{[(2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid ChemAxon average_mass 368.3353 ChemAxon mono_mass 368.110732238 ChemAxon smiles COC1=C(O)C=CC(\C=C/C(=O)OC2CC(O)(CC(O)C2O)C(O)=O)=C1 ChemAxon formula C17H20O9 ChemAxon inchi InChI=1S/C17H20O9/c1-25-12-6-9(2-4-10(12)18)3-5-14(20)26-13-8-17(24,16(22)23)7-11(19)15(13)21/h2-6,11,13,15,18-19,21,24H,7-8H2,1H3,(H,22,23)/b5-3- ChemAxon inchikey RAGZUCNPTLULOL-HYXAFXHYSA-N ChemAxon polar_surface_area 153.75 ChemAxon refractivity 87.72 ChemAxon polarizability 35.21 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 8 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 16482 Specdb::CMs 46660 Specdb::CMs 164216 Specdb::MsMs 58245 Specdb::MsMs 58246 Specdb::MsMs 58247 Specdb::MsMs 114138 Specdb::MsMs 114139 Specdb::MsMs 114140 Specdb::MsMs 2472465 Specdb::MsMs 2472466 Specdb::MsMs 2472467 Specdb::MsMs 2489871 Specdb::MsMs 2489872 Specdb::MsMs 2489873 Specdb::NmrOneD 37342 Specdb::NmrOneD 37343 Specdb::NmrOneD 37344 Specdb::NmrOneD 37345 Specdb::NmrOneD 37346 Specdb::NmrOneD 37347 Specdb::NmrOneD 37348 Specdb::NmrOneD 37349 Specdb::NmrOneD 37350 Specdb::NmrOneD 37351 Specdb::NmrOneD 37352 Specdb::NmrOneD 37353 Specdb::NmrOneD 37354 Specdb::NmrOneD 37355 Specdb::NmrOneD 37356 Specdb::NmrOneD 37357 Specdb::NmrOneD 37358 Specdb::NmrOneD 37359 Specdb::NmrOneD 37360 Specdb::NmrOneD 37361 HMDB39960 #<Reference:0x000055ce3331f478> Green vegetables Unknown generic