1.0 2010-04-08 22:15:38 UTC 2019-11-26 03:20:15 UTC FDB021336 3-Methylellagic acid 2-(4-galactosylglucoside) Constituent of the stem bark of Diospyros discolor (mabolo) [DFC]. 3-Methylellagic acid 2-(4-galactosylglucoside) is found in fruits. 3-Methylellagic acid 2-(4-galactosylglucoside) 3-Methylellagic acid 2-[galactosyl-(1->4)-glucoside] 3-Methylellagic acid 2-O-[b-D-galactopyranosyl-(1->4)-b-D-glucopyranoside] Ellagic acid C28H30O18 654.527 654.143214156 6-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-13-hydroxy-7,14-dimethoxy-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione 6-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-13-hydroxy-7,14-dimethoxy-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione 113963-57-8 COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO)C(OC6OC(CO)C(O)C(O)C6O)C(O)C5O)=C3OC)C(=O)OC1=C24 InChI=1S/C28H30O18/c1-39-20-9(31)3-7-13-14-8(26(38)44-23(13)20)4-10(22(40-2)24(14)45-25(7)37)41-27-19(36)17(34)21(12(6-30)43-27)46-28-18(35)16(33)15(32)11(5-29)42-28/h3-4,11-12,15-19,21,27-36H,5-6H2,1-2H3 NPSMQMOQUDNLHU-UHFFFAOYSA-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-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 2-benzopyrans Acetals Alkyl aryl ethers Anisoles Coumarins and derivatives Disaccharides Ellagic acids and derivatives Heteroaromatic compounds Hydrocarbon derivatives Isocoumarins and derivatives Lactones O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenolic glycosides Polyols Primary alcohols Pyranones and derivatives Secondary alcohols 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 2-benzopyran Acetal Alcohol Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Benzopyran Coumarin Disaccharide Ellagic_acid Ether Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydrolyzable tannin Isocoumarin Lactone O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenolic glycoside Polyol Primary alcohol Pyran Pyranone Secondary alcohol Liquid logp -0.63 ALOGPS logs -2.10 ALOGPS solubility 5.20e+00 g/l ALOGPS melting_point > 360 oC logp -2.7 ChemAxon pka_strongest_acidic 6.17 ChemAxon pka_strongest_basic -3 ChemAxon iupac 6-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-13-hydroxy-7,14-dimethoxy-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione ChemAxon average_mass 654.527 ChemAxon mono_mass 654.143214156 ChemAxon smiles COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO)C(OC6OC(CO)C(O)C(O)C6O)C(O)C5O)=C3OC)C(=O)OC1=C24 ChemAxon formula C28H30O18 ChemAxon inchi InChI=1S/C28H30O18/c1-39-20-9(31)3-7-13-14-8(26(38)44-23(13)20)4-10(22(40-2)24(14)45-25(7)37)41-27-19(36)17(34)21(12(6-30)43-27)46-28-18(35)16(33)15(32)11(5-29)42-28/h3-4,11-12,15-19,21,27-36H,5-6H2,1-2H3 ChemAxon inchikey NPSMQMOQUDNLHU-UHFFFAOYSA-N ChemAxon polar_surface_area 269.82 ChemAxon refractivity 144.13 ChemAxon polarizability 61.94 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 16 ChemAxon donor_count 8 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 46562 Specdb::NmrOneD 46563 Specdb::NmrOneD 46564 Specdb::NmrOneD 46565 Specdb::NmrOneD 46566 Specdb::NmrOneD 46567 Specdb::NmrOneD 46568 Specdb::NmrOneD 46569 Specdb::NmrOneD 46570 Specdb::NmrOneD 46571 Specdb::NmrOneD 46572 Specdb::NmrOneD 46573 Specdb::NmrOneD 46574 Specdb::NmrOneD 46575 Specdb::NmrOneD 46576 Specdb::NmrOneD 46577 Specdb::NmrOneD 46578 Specdb::NmrOneD 46579 Specdb::NmrOneD 46580 Specdb::NmrOneD 46581 Specdb::CMs 22300 Specdb::CMs 648326 Specdb::CMs 648327 Specdb::CMs 648328 Specdb::CMs 648329 Specdb::CMs 648330 Specdb::CMs 648331 Specdb::CMs 648332 Specdb::CMs 648333 Specdb::CMs 648334 Specdb::CMs 648335 Specdb::CMs 648336 Specdb::CMs 648337 Specdb::CMs 648338 Specdb::CMs 648339 Specdb::CMs 648340 Specdb::CMs 648341 Specdb::CMs 648342 Specdb::CMs 648343 Specdb::CMs 648344 Specdb::CMs 648345 Specdb::CMs 648346 Specdb::CMs 648347 Specdb::CMs 648348 Specdb::CMs 648349 Specdb::MsMs 315505 Specdb::MsMs 315506 Specdb::MsMs 315507 Specdb::MsMs 361510 Specdb::MsMs 361511 Specdb::MsMs 361512 Specdb::MsMs 2788273 Specdb::MsMs 2788274 Specdb::MsMs 2788275 Specdb::MsMs 2920166 Specdb::MsMs 2920167 Specdb::MsMs 2920168 HMDB41397 #<Reference:0x000055ce32c496d0> Fruits Unknown generic