1.0 2010-04-08 22:14:18 UTC 2025-11-19 02:19:11 UTC FDB019354 Samarangenin B Tannin constituent of Syzygium samarangense (Java apple) and Syzygium aqueum (water apple). Samarangenin B is found in fruits. Samarangenin B C44H32O22 912.7117 912.138522708 (9R,10R,25R,33R)-3,5,15,16,20,21,22,29,31-nonahydroxy-12-oxo-9-(3,4,5-trihydroxyphenyl)-8,11,18,26-tetraoxaheptacyclo[23.7.1.1^{6,10}.1^{13,17}.0^{2,7}.0^{19,24}.0^{27,32}]pentatriaconta-2,4,6,13,15,17(34),19,21,23,27,29,31-dodecaen-33-yl 3,4,5-trihydroxybenzoate (9R,10R,25R,33R)-3,5,15,16,20,21,22,29,31-nonahydroxy-12-oxo-9-(3,4,5-trihydroxyphenyl)-8,11,18,26-tetraoxaheptacyclo[23.7.1.1^{6,10}.1^{13,17}.0^{2,7}.0^{19,24}.0^{27,32}]pentatriaconta-2,4,6,13,15,17(34),19,21,23,27,29,31-dodecaen-33-yl 3,4,5-trihydroxybenzoate 147103-19-3 OC1=CC(O)=C2C3[C@@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)[C@H](OC2=C1)C1=CC(O)=C(O)C(O)=C1OC1=C(O)C(O)=CC(=C1)C(=O)O[C@@H]1CC2=C(O)C=C(O)C3=C2O[C@@H]1C1=CC(O)=C(O)C(O)=C1 InChI=1S/C44H32O22/c45-15-7-19(47)30-27(8-15)62-41-17-9-26(54)36(58)37(59)40(17)63-28-6-14(5-25(53)35(28)57)43(60)64-29-10-16-18(46)11-20(48)31(39(16)65-38(29)12-1-21(49)33(55)22(50)2-12)32(30)42(41)66-44(61)13-3-23(51)34(56)24(52)4-13/h1-9,11,29,32,38,41-42,45-59H,10H2/t29-,32?,38-,41-,42-/m1/s1 OLBCNYLXXLYHAI-IRFKPTBDSA-N belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. Biflavonoids and polyflavonoids Organic compounds Phenylpropanoids and polyketides Flavonoids Biflavonoids and polyflavonoids Aromatic heteropolycyclic compounds 1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3'-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Alkyl aryl ethers Benzoyl derivatives Carboxylic acid esters Catechin gallates Diarylethers Dicarboxylic acids and derivatives Epigallocatechins Galloyl esters Hydrocarbon derivatives Hydrolyzable tannins Lactones Organic oxides Oxacyclic compounds Polyols Proanthocyanidins Pyrogallols and derivatives m-Hydroxybenzoic acid esters p-Hydroxybenzoic acid alkyl esters 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid 4'-hydroxyflavonoid 5-hydroxyflavonoid 7-hydroxyflavonoid Alkyl aryl ether Aromatic heteropolycyclic compound Benzenetriol Benzenoid Benzoate ester Benzoic acid or derivatives Benzopyran Benzoyl Bi- and polyflavonoid skeleton Carboxylic acid derivative Carboxylic acid ester Catechin Catechin gallate Chromane Diaryl ether Dicarboxylic acid or derivatives Dihydroxybenzoic acid Epigallocatechin Ether Flavan Flavan-3-ol Gallic acid or derivatives Galloyl ester Hydrocarbon derivative Hydrolyzable tannin Hydroxyflavonoid Lactone M-hydroxybenzoic acid ester Monocyclic benzene moiety Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle P-hydroxybenzoic acid alkyl ester P-hydroxybenzoic acid ester Phenol Polyol Proanthocyanidin Pyrogallol derivative Tannin logp 3.64 ALOGPS logs -3.51 ALOGPS solubility 2.82e-01 g/l ALOGPS logp 5.31 ChemAxon pka_strongest_acidic 7.45 ChemAxon pka_strongest_basic -5.5 ChemAxon iupac (9R,10R,25R,33R)-3,5,15,16,20,21,22,29,31-nonahydroxy-12-oxo-9-(3,4,5-trihydroxyphenyl)-8,11,18,26-tetraoxaheptacyclo[23.7.1.1^{6,10}.1^{13,17}.0^{2,7}.0^{19,24}.0^{27,32}]pentatriaconta-2,4,6,13,15,17(34),19,21,23,27,29,31-dodecaen-33-yl 3,4,5-trihydroxybenzoate ChemAxon average_mass 912.7117 ChemAxon mono_mass 912.138522708 ChemAxon smiles OC1=CC(O)=C2C3[C@@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)[C@H](OC2=C1)C1=CC(O)=C(O)C(O)=C1OC1=C(O)C(O)=CC(=C1)C(=O)O[C@@H]1CC2=C(O)C=C(O)C3=C2O[C@@H]1C1=CC(O)=C(O)C(O)=C1 ChemAxon formula C44H32O22 ChemAxon inchi InChI=1S/C44H32O22/c45-15-7-19(47)30-27(8-15)62-41-17-9-26(54)36(58)37(59)40(17)63-28-6-14(5-25(53)35(28)57)43(60)64-29-10-16-18(46)11-20(48)31(39(16)65-38(29)12-1-21(49)33(55)22(50)2-12)32(30)42(41)66-44(61)13-3-23(51)34(56)24(52)4-13/h1-9,11,29,32,38,41-42,45-59H,10H2/t29-,32?,38-,41-,42-/m1/s1 ChemAxon inchikey OLBCNYLXXLYHAI-IRFKPTBDSA-N ChemAxon polar_surface_area 383.74 ChemAxon refractivity 220.2 ChemAxon polarizability 84.64 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 19 ChemAxon donor_count 15 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon HMDB39718 #<Reference:0x00007f093c152128> Fruits Unknown generic