1.0 2010-04-08 22:15:24 UTC 2019-11-26 03:19:45 UTC FDB021000 Camelliatannin G Constituent of the leaves of Camellia japonica. Camelliatannin G is found in tea and fats and oils. C49H34O29 1086.7769 1086.118575126 (14R,15S,16R,20R,21R)-20-(3,4-dihydroxyphenyl)-14-[(10R,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-4,7,8,9,21,24-hexahydroxy-2,12,29-trioxo-3,13,19,27,30-pentaoxaheptacyclo[13.12.3.0^{1,16}.0^{5,28}.0^{6,11}.0^{17,26}.0^{18,23}]triaconta-5(28),6,8,10,17(26),18(23),24-heptaene-4-carboxylic acid (14R,15S,16R,20R,21R)-20-(3,4-dihydroxyphenyl)-14-[(10R,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-4,7,8,9,21,24-hexahydroxy-2,12,29-trioxo-3,13,19,27,30-pentaoxaheptacyclo[13.12.3.0^{1,16}.0^{5,28}.0^{6,11}.0^{17,26}.0^{18,23}]triaconta-5(28),6,8,10,17(26),18(23),24-heptaene-4-carboxylic acid 154524-53-5 [H][C@@]12[C@@H]3OC(=O)C4=C(C5=C(O)C(O)=C(O)C=C5C(=O)O[C@H]3[C@@H]3OC(=O)C5=CC(O)=C(O)C(O)=C5C5=C(C=C(O)C(O)=C5O)C(=O)OC[C@H]3O)C(O)(OC(=O)C14OC1=CC(O)=C3C[C@@H](O)[C@H](OC3=C21)C1=CC=C(O)C(O)=C1)C(O)=O InChI=1S/C49H34O29/c50-15-2-1-10(3-17(15)52)37-21(56)4-11-16(51)8-23-27(38(11)73-37)29-40-41(39-22(57)9-72-42(64)12-5-18(53)31(58)34(61)24(12)25-13(43(65)74-39)6-19(54)32(59)35(25)62)76-44(66)14-7-20(55)33(60)36(63)26(14)28-30(45(67)75-40)48(29,77-23)47(70)78-49(28,71)46(68)69/h1-3,5-8,21-22,29,37,39-41,50-63,71H,4,9H2,(H,68,69)/t21-,22-,29-,37-,39-,40+,41+,48?,49?/m1/s1 MMIYRWRTSJNIBU-GMCWXHQDSA-N belongs to the class of organic compounds known as complex tannins. These are tannins made of a catechin bound to a gallotannin or elagitannin. Complex tannins Organic compounds Phenylpropanoids and polyketides Tannins Complex tannins Aromatic heteropolycyclic compounds 1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3'-hydroxyflavonoids 3-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 8-prenylated flavans Alkyl aryl ethers Alpha hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Catechins Catechols Coumarans Delta valerolactones Dihydropyranones Enoate esters Gallic acid and derivatives Hemiacetals Hexacarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Oxacyclic compounds Oxanes Polyols Secondary alcohols 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid 3-hydroxyflavonoid 4'-hydroxyflavonoid 5-hydroxyflavonoid 8-prenylated flavan Alcohol Alkyl aryl ether Alpha,beta-unsaturated carboxylic ester Alpha-hydroxy acid Aromatic heteropolycyclic compound Benzenoid Benzopyran Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Catechin Catechol Chromane Complex tannin Coumaran Delta valerolactone Delta_valerolactone Dihydropyranone Enoate ester Ether Flavan Flavan-3-ol Gallic acid or derivatives Hemiacetal Hexacarboxylic acid or derivatives Hydrocarbon derivative Hydroxy acid Hydroxyflavonoid Lactone Monocyclic benzene moiety Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Polyol Pyran Secondary alcohol logp 2.57 ALOGPS logs -2.57 ALOGPS solubility 2.92e+00 g/l ALOGPS logp 2.05 ChemAxon pka_strongest_acidic 1.93 ChemAxon pka_strongest_basic -6.1 ChemAxon iupac (14R,15S,16R,20R,21R)-20-(3,4-dihydroxyphenyl)-14-[(10R,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-4,7,8,9,21,24-hexahydroxy-2,12,29-trioxo-3,13,19,27,30-pentaoxaheptacyclo[13.12.3.0^{1,16}.0^{5,28}.0^{6,11}.0^{17,26}.0^{18,23}]triaconta-5(28),6,8,10,17(26),18(23),24-heptaene-4-carboxylic acid ChemAxon average_mass 1086.7769 ChemAxon mono_mass 1086.118575126 ChemAxon smiles [H][C@@]12[C@@H]3OC(=O)C4=C(C5=C(O)C(O)=C(O)C=C5C(=O)O[C@H]3[C@@H]3OC(=O)C5=CC(O)=C(O)C(O)=C5C5=C(C=C(O)C(O)=C5O)C(=O)OC[C@H]3O)C(O)(OC(=O)C14OC1=CC(O)=C3C[C@@H](O)[C@H](OC3=C21)C1=CC=C(O)C(O)=C1)C(O)=O ChemAxon formula C49H34O29 ChemAxon inchi InChI=1S/C49H34O29/c50-15-2-1-10(3-17(15)52)37-21(56)4-11-16(51)8-23-27(38(11)73-37)29-40-41(39-22(57)9-72-42(64)12-5-18(53)31(58)34(61)24(12)25-13(43(65)74-39)6-19(54)32(59)35(25)62)76-44(66)14-7-20(55)33(60)36(63)26(14)28-30(45(67)75-40)48(29,77-23)47(70)78-49(28,71)46(68)69/h1-3,5-8,21-22,29,37,39-41,50-63,71H,4,9H2,(H,68,69)/t21-,22-,29-,37-,39-,40+,41+,48?,49?/m1/s1 ChemAxon inchikey MMIYRWRTSJNIBU-GMCWXHQDSA-N ChemAxon polar_surface_area 490.71 ChemAxon refractivity 245.43 ChemAxon polarizability 96.89 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 24 ChemAxon donor_count 16 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon HMDB41118 #<Reference:0x000055ce32552e08> Black tea Type 1 Fats and oils Unknown generic Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442