1.0 2010-04-08 22:15:03 UTC 2019-11-26 03:18:59 UTC FDB020478 Melitric acid B Constituent of Melissa officinalis (lemon balm). Melitric acid B is found in tea and herbs and spices. C27H20O11 520.4411 520.100561482 3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-3-oxo-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-enoyl]oxy}propanoic acid 3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-3-oxo-1,4-benzodioxin-6-yl]prop-2-enoyl]oxy}propanoic acid 153765-46-9 OC(=O)C(CC1=CC(O)=C(O)C=C1)OC(=O)\C=C\C1=CC2=C(O\C(=C/C3=CC(O)=C(O)C=C3)C(=O)O2)C=C1 InChI=1S/C27H20O11/c28-17-5-1-15(9-19(17)30)12-23(26(33)34)37-25(32)8-4-14-3-7-21-22(11-14)38-27(35)24(36-21)13-16-2-6-18(29)20(31)10-16/h1-11,13,23,28-31H,12H2,(H,33,34)/b8-4+,24-13- QKDZPQYDQYXJCV-YIZZYABDSA-N belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. Coumaric acids and derivatives Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Benzo-1,4-dioxanes Carbonyl compounds Carboxylic acids Catechols Enoate esters Fatty acid esters Hydrocarbon derivatives Lactones Organic oxides Oxacyclic compounds Para dioxins Phenylpropanoic acids Styrenes Tricarboxylic acids and derivatives 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3-phenylpropanoic-acid Alpha,beta-unsaturated carboxylic ester Aromatic heteropolycyclic compound Benzenoid Benzo-1,4-dioxane Benzodioxane Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Catechol Coumaric acid or derivatives Enoate ester Fatty acid ester Fatty acyl Hydrocarbon derivative Lactone Monocyclic benzene moiety Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Para-dioxin Phenol Styrene Tricarboxylic acid or derivatives logp 3.99 ALOGPS logs -4.97 ALOGPS solubility 5.55e-03 g/l ALOGPS melting_point Mp 133-135° logp 4.52 ChemAxon pka_strongest_acidic 3.05 ChemAxon pka_strongest_basic -5.5 ChemAxon iupac 3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-3-oxo-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-enoyl]oxy}propanoic acid ChemAxon average_mass 520.4411 ChemAxon mono_mass 520.100561482 ChemAxon smiles OC(=O)C(CC1=CC(O)=C(O)C=C1)OC(=O)\C=C\C1=CC2=C(O\C(=C/C3=CC(O)=C(O)C=C3)C(=O)O2)C=C1 ChemAxon formula C27H20O11 ChemAxon inchi InChI=1S/C27H20O11/c28-17-5-1-15(9-19(17)30)12-23(26(33)34)37-25(32)8-4-14-3-7-21-22(11-14)38-27(35)24(36-21)13-16-2-6-18(29)20(31)10-16/h1-11,13,23,28-31H,12H2,(H,33,34)/b8-4+,24-13- ChemAxon inchikey QKDZPQYDQYXJCV-YIZZYABDSA-N ChemAxon polar_surface_area 180.05 ChemAxon refractivity 132.67 ChemAxon polarizability 50.81 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 9 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 24278 Specdb::CMs 46900 Specdb::MsMs 319771 Specdb::MsMs 319772 Specdb::MsMs 319773 Specdb::MsMs 366994 Specdb::MsMs 366995 Specdb::MsMs 366996 Specdb::MsMs 2343626 Specdb::MsMs 2343627 Specdb::MsMs 2343628 Specdb::MsMs 2594974 Specdb::MsMs 2594975 Specdb::MsMs 2594976 HMDB40680 #<Reference:0x000055ce316f8d08> Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Herbs and Spices Unknown generic Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442