1.0 2010-04-08 22:13:53 UTC 2019-11-26 03:16:34 UTC FDB018726 Camelliin B Isolated from the flower buds of Camellia japonica and Camellia sasanqua. Camelliin B is found in tea and fats and oils. C75H52O48 1721.1866 1720.16280352 (11R,14R,15R,37S,38R,39S,40R,41R,64S)-4,5,6,12,20,21,22,30,31,32,47,48,49,52,53,59,60-heptadecahydroxy-9,17,35,44,56,61-hexaoxo-38,39-bis(3,4,5-trihydroxybenzoyloxy)-2,10,13,16,28,36,43,57,58,62-decaoxaundecacyclo[38.13.4.3^{14,25}.2^{24,27}.1^{11,15}.1^{37,41}.0^{3,8}.0^{18,23}.0^{29,34}.0^{45,50}.0^{51,55}]tetrahexaconta-1(53),3,5,7,18,20,22,24(60),25,27(59),29,31,33,45,47,49,51,54-octadecaen-64-yl 3,4,5-trihydroxybenzoate (11R,14R,15R,37S,38R,39S,40R,41R,64S)-4,5,6,12,20,21,22,30,31,32,47,48,49,52,53,59,60-heptadecahydroxy-9,17,35,44,56,61-hexaoxo-38,39-bis(3,4,5-trihydroxybenzoyloxy)-2,10,13,16,28,36,43,57,58,62-decaoxaundecacyclo[38.13.4.3^{14,25}.2^{24,27}.1^{11,15}.1^{37,41}.0^{3,8}.0^{18,23}.0^{29,34}.0^{45,50}.0^{51,55}]tetrahexaconta-1(53),3,5,7,18,20,22,24(60),25,27(59),29,31,33,45,47,49,51,54-octadecaen-64-yl 3,4,5-trihydroxybenzoate 126347-60-2 OC1O[C@@H]2COC(=O)C3=CC4=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)O[C@H]2[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=C(O)C(O)=C2C(=C1)C(=O)O[C@@H]1[C@@H](COC(=O)C3=C2C(O)=C(O)C(O)=C3)O[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2O4)[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C75H52O48/c76-24-1-15(2-25(77)42(24)86)65(101)119-61-59-36-13-111-69(105)20-11-34(49(93)53(97)40(20)39-19(70(106)117-59)8-31(83)46(90)52(39)96)113-58-23(10-33(85)48(92)56(58)100)73(109)123-75-64(122-67(103)17-5-28(80)44(88)29(81)6-17)62(120-66(102)16-3-26(78)43(87)27(79)4-16)60-37(116-75)14-112-68(104)18-7-30(82)45(89)51(95)38(18)41-21(71(107)118-60)12-35(50(94)54(41)98)114-57-22(9-32(84)47(91)55(57)99)72(108)121-63(61)74(110)115-36/h1-12,36-37,59-64,74-100,110H,13-14H2/t36-,37-,59-,60-,61+,62+,63-,64-,74?,75+/m1/s1 JMJXWSOEKNACTH-SJBVNSEXSA-N belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. Hydrolyzable tannins Organic compounds Phenylpropanoids and polyketides Tannins Hydrolyzable tannins Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Acetals Benzoyl derivatives Carboxylic acid esters Diarylethers Galloyl esters Hemiacetals Hydrocarbon derivatives Lactones Monosaccharides Organic oxides Oxacyclic compounds Oxanes Polyols Pyrogallols and derivatives m-Hydroxybenzoic acid esters p-Hydroxybenzoic acid alkyl esters 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Acetal Aromatic heteropolycyclic compound Benzenetriol Benzenoid Benzoate ester Benzoic acid or derivatives Benzoyl Carboxylic acid derivative Carboxylic acid ester Diaryl ether Dihydroxybenzoic acid Ether Gallic acid or derivatives Galloyl ester Hemiacetal Hydrocarbon derivative Hydrolyzable tannin Lactone M-hydroxybenzoic acid ester Monocyclic benzene moiety Monosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane P-hydroxybenzoic acid alkyl ester P-hydroxybenzoic acid ester Phenol Polyol Pyrogallol derivative logp 3.84 ALOGPS logs -2.68 ALOGPS solubility 3.60e+00 g/l ALOGPS logp 6.61 ChemAxon pka_strongest_acidic 6.32 ChemAxon pka_strongest_basic -5.9 ChemAxon iupac (11R,14R,15R,37S,38R,39S,40R,41R,64S)-4,5,6,12,20,21,22,30,31,32,47,48,49,52,53,59,60-heptadecahydroxy-9,17,35,44,56,61-hexaoxo-38,39-bis(3,4,5-trihydroxybenzoyloxy)-2,10,13,16,28,36,43,57,58,62-decaoxaundecacyclo[38.13.4.3^{14,25}.2^{24,27}.1^{11,15}.1^{37,41}.0^{3,8}.0^{18,23}.0^{29,34}.0^{45,50}.0^{51,55}]tetrahexaconta-1(53),3,5,7,18,20,22,24(60),25,27(59),29,31,33,45,47,49,51,54-octadecaen-64-yl 3,4,5-trihydroxybenzoate ChemAxon average_mass 1721.1866 ChemAxon mono_mass 1720.16280352 ChemAxon smiles OC1O[C@@H]2COC(=O)C3=CC4=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)O[C@H]2[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=C(O)C(O)=C2C(=C1)C(=O)O[C@@H]1[C@@H](COC(=O)C3=C2C(O)=C(O)C(O)=C3)O[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2O4)[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1 ChemAxon formula C75H52O48 ChemAxon inchi InChI=1S/C75H52O48/c76-24-1-15(2-25(77)42(24)86)65(101)119-61-59-36-13-111-69(105)20-11-34(49(93)53(97)40(20)39-19(70(106)117-59)8-31(83)46(90)52(39)96)113-58-23(10-33(85)48(92)56(58)100)73(109)123-75-64(122-67(103)17-5-28(80)44(88)29(81)6-17)62(120-66(102)16-3-26(78)43(87)27(79)4-16)60-37(116-75)14-112-68(104)18-7-30(82)45(89)51(95)38(18)41-21(71(107)118-60)12-35(50(94)54(41)98)114-57-22(9-32(84)47(91)55(57)99)72(108)121-63(61)74(110)115-36/h1-12,36-37,59-64,74-100,110H,13-14H2/t36-,37-,59-,60-,61+,62+,63-,64-,74?,75+/m1/s1 ChemAxon inchikey JMJXWSOEKNACTH-SJBVNSEXSA-N ChemAxon polar_surface_area 799.6 ChemAxon refractivity 388.29 ChemAxon polarizability 148.75 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 37 ChemAxon donor_count 26 ChemAxon physiological_charge -3 ChemAxon formal_charge 0 ChemAxon HMDB39198 #<Reference:0x000055ce32f4e9c0> 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