1.0 2010-04-08 22:13:13 UTC 2019-11-26 03:15:00 UTC FDB017648 28-Galloylglucosylpomolate 3-arabinoside Constituent of Sanguisorba officinalis (burnet bloodwort). 28-Galloylglucosylpomolate 3-arabinoside is found in tea and herbs and spices. 28-Galloylglucosyl-3b,19a-dihydroxy-12-ursen-28-oate 3-arabinoside 28-Galloylglucosylpomolate 3-arabinoside 3b,19a-Dihydroxy-12-ursen-28-oic acid 3-arabinoside 28-[galloyl-(->6)-glucosyl] ester 3b,19a-Dihydroxy-12-ursen-28-oic acid 3-O-a-L-arabinopyranoside 28-O-[3,4,5-trihydroxybenzoyl-(->6)-b-D-glucopyranosyl] ester 3b,19a-Dihydroxy-12-ursen-28-oic acid 3-O-a-L-arabinoside 28-O-[3,4,5-trihydroxybenzoyl-(->6)-b-D-glucosyl] ester C48H70O17 919.0592 918.461300814 3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl 1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate 3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl 1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-[(3,4,5-trihydroxyoxan-2-yl)oxy]-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate 356785-75-6 CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1(C)O)C(=O)OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O InChI=1S/C48H70O17/c1-22-10-15-48(42(59)65-41-37(57)35(55)34(54)28(63-41)21-61-39(58)23-18-25(49)32(52)26(50)19-23)17-16-45(5)24(38(48)47(22,7)60)8-9-30-44(4)13-12-31(43(2,3)29(44)11-14-46(30,45)6)64-40-36(56)33(53)27(51)20-62-40/h8,18-19,22,27-31,33-38,40-41,49-57,60H,9-17,20-21H2,1-7H3 MBFMXPAPAAZQQU-UHFFFAOYSA-N belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Triterpene saponins Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Acetals Benzoyl derivatives Carbonyl compounds Carboxylic acid esters Cyclic alcohols and derivatives Dicarboxylic acids and derivatives Galloyl esters Hydrocarbon derivatives Monosaccharides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Pyrogallols and derivatives Secondary alcohols Tertiary alcohols Triterpenoids m-Hydroxybenzoic acid esters p-Hydroxybenzoic acid alkyl esters 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Acetal Alcohol Aromatic heteropolycyclic compound Benzenetriol Benzenoid Benzoate ester Benzoic acid or derivatives Benzoyl Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Dicarboxylic acid or derivatives Gallic acid or derivatives Galloyl ester Glycosyl compound Hydrocarbon derivative M-hydroxybenzoic acid ester Monocyclic benzene moiety Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane P-hydroxybenzoic acid alkyl ester P-hydroxybenzoic acid ester Phenol Polyol Pyrogallol derivative Secondary alcohol Tertiary alcohol Triterpene saponin Triterpenoid logp 3.83 ALOGPS logs -4.25 ALOGPS solubility 5.20e-02 g/l ALOGPS logp 3.52 ChemAxon pka_strongest_acidic 8.11 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl 1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate ChemAxon average_mass 919.0592 ChemAxon mono_mass 918.461300814 ChemAxon smiles CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1(C)O)C(=O)OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O ChemAxon formula C48H70O17 ChemAxon inchi InChI=1S/C48H70O17/c1-22-10-15-48(42(59)65-41-37(57)35(55)34(54)28(63-41)21-61-39(58)23-18-25(49)32(52)26(50)19-23)17-16-45(5)24(38(48)47(22,7)60)8-9-30-44(4)13-12-31(43(2,3)29(44)11-14-46(30,45)6)64-40-36(56)33(53)27(51)20-62-40/h8,18-19,22,27-31,33-38,40-41,49-57,60H,9-17,20-21H2,1-7H3 ChemAxon inchikey MBFMXPAPAAZQQU-UHFFFAOYSA-N ChemAxon polar_surface_area 282.59 ChemAxon refractivity 229.95 ChemAxon polarizability 98.59 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 15 ChemAxon donor_count 10 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 83325 Specdb::MsMs 83326 Specdb::MsMs 83327 Specdb::MsMs 144906 Specdb::MsMs 144907 Specdb::MsMs 144908 Specdb::MsMs 2333498 Specdb::MsMs 2333499 Specdb::MsMs 2333500 Specdb::MsMs 2632196 Specdb::MsMs 2632197 Specdb::MsMs 2632198 HMDB38315 #<Reference:0x000055ce305e4dc8> 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