1.0 2010-04-08 22:11:02 UTC 2019-11-26 03:09:25 UTC FDB014014 TR-Saponin B Constituent of Camellia sinensis variety assamica (Assam tea). TR-Saponin B is found in tea. TR-saponin B C52H80O20 1025.1796 1024.524295 6-{[7,8-dihydroxy-8a-(hydroxymethyl)-4-(methoxycarbonyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-9-[(2-methylbutanoyl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid 6-{[7,8-dihydroxy-8a-(hydroxymethyl)-4-(methoxycarbonyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-9-[(2-methylbutanoyl)oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid 288153-02-6 CCC(C)C(=O)OC1C(OC(=O)C(\C)=C/C)C(C)(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7O)C6O)C(O)=O)C(C)(C5CCC4(C)C3(C)C(O)C(O)C12CO)C(=O)OC InChI=1S/C52H80O20/c1-12-23(3)42(63)71-39-40(72-43(64)24(4)13-2)52(22-53)26(20-47(39,5)6)25-14-15-28-48(7)18-17-30(50(9,46(65)66-11)29(48)16-19-49(28,8)51(25,10)37(59)38(52)60)68-45-34(58)35(33(57)36(70-45)41(61)62)69-44-32(56)31(55)27(54)21-67-44/h12,14,24,26-40,44-45,53-60H,13,15-22H2,1-11H3,(H,61,62)/b23-12- LRIKDQQTBDULPI-FMCGGJTJSA-N belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus. Cucurbitacin glycosides Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Aliphatic heteropolycyclic compounds 11-oxosteroids 16-hydroxysteroids Acetals Carboxylic acid esters Cucurbitacins Cyclic alcohols and derivatives Delta-5-steroids Hexoses Hydrocarbon derivatives Ketones Monocarboxylic acids and derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Steroid esters Tertiary alcohols Triterpenoids 11-oxosteroid 16-hydroxysteroid 20-hydroxysteroid 22-hydroxysteroid Acetal Alcohol Aliphatic heteropolycyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cucurbitacin glycoside skeleton Cucurbitacin skeleton Cyclic alcohol Delta-5-steroid Glycosyl compound Hexose monosaccharide Hydrocarbon derivative Hydroxysteroid Ketone Monocarboxylic acid or derivatives Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Oxosteroid Polyol Primary alcohol Secondary alcohol Steroid ester Tertiary alcohol Triterpenoid logp 2.67 ALOGPS logs -4.05 ALOGPS solubility 9.21e-02 g/l ALOGPS logp 2.91 ChemAxon pka_strongest_acidic 3.28 ChemAxon pka_strongest_basic -3.4 ChemAxon iupac 6-{[7,8-dihydroxy-8a-(hydroxymethyl)-4-(methoxycarbonyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-9-[(2-methylbutanoyl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid ChemAxon average_mass 1025.1796 ChemAxon mono_mass 1024.524295 ChemAxon smiles CCC(C)C(=O)OC1C(OC(=O)C(\C)=C/C)C(C)(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7O)C6O)C(O)=O)C(C)(C5CCC4(C)C3(C)C(O)C(O)C12CO)C(=O)OC ChemAxon formula C52H80O20 ChemAxon inchi InChI=1S/C52H80O20/c1-12-23(3)42(63)71-39-40(72-43(64)24(4)13-2)52(22-53)26(20-47(39,5)6)25-14-15-28-48(7)18-17-30(50(9,46(65)66-11)29(48)16-19-49(28,8)51(25,10)37(59)38(52)60)68-45-34(58)35(33(57)36(70-45)41(61)62)69-44-32(56)31(55)27(54)21-67-44/h12,14,24,26-40,44-45,53-60H,13,15-22H2,1-11H3,(H,61,62)/b23-12- ChemAxon inchikey LRIKDQQTBDULPI-FMCGGJTJSA-N ChemAxon polar_surface_area 314.96 ChemAxon refractivity 251.13 ChemAxon polarizability 110.06 ChemAxon rotatable_bond_count 15 ChemAxon acceptor_count 17 ChemAxon donor_count 9 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 77901 Specdb::MsMs 77902 Specdb::MsMs 77903 Specdb::MsMs 138132 Specdb::MsMs 138133 Specdb::MsMs 138134 Specdb::MsMs 2355471 Specdb::MsMs 2355472 Specdb::MsMs 2355473 Specdb::MsMs 2606725 Specdb::MsMs 2606726 Specdb::MsMs 2606727 HMDB35342 #<Reference:0x00007f093c121e38> Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442