1.0 2010-04-08 22:05:08 UTC 2019-11-26 02:56:41 UTC FDB001842 Theasaponin F3 Theasaponin f3 is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Theasaponin f3 can be found in tea, which makes theasaponin f3 a potential biomarker for the consumption of this food product. (+)-Theasaponin F3 C60H92O28 1261.3557 1260.57751236 (2S,3S,4S,5R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aS,9R,10R,12aS,14aR,14bR)-8-(acetyloxy)-9-hydroxy-8a-(hydroxymethyl)-4-(methoxycarbonyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2Z)-2-methylbut-2-enoyl]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}-4-{[(2S,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid (2S,3S,4S,5R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aS,9R,10R,12aS,14aR,14bR)-8-(acetyloxy)-9-hydroxy-8a-(hydroxymethyl)-4-(methoxycarbonyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-{[(2S,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid 878049-15-1 OC[C@H]1O[C@@H](O[C@H]2C(O[C@H]3CC[C@@]4(C)[C@@]([H])(CC[C@]5(C)[C@]4([H])CC=C4[C@]6([H])CC(C)(C)[C@@H](OC(=O)C(\C)=C/C)[C@H](O)[C@]6(CO)[C@H](OC(=O)C)C[C@@]54C)[C@]3(C)C(=O)OC)O[C@H](C(=O)O)[C@@H](O)[C@@H]2O[C@@H]2OC[C@H](O)[C@H](O)C2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O InChI=1S/C60H92O28/c1-11-24(2)49(76)88-47-46(73)60(23-62)27(18-55(47,4)5)26-12-13-31-56(6)16-15-33(59(9,54(77)78-10)32(56)14-17-57(31,7)58(26,8)19-34(60)81-25(3)63)83-53-45(87-51-40(71)38(69)37(68)30(20-61)82-51)42(41(72)43(85-53)48(74)75)84-52-44(36(67)29(65)22-80-52)86-50-39(70)35(66)28(64)21-79-50/h11-12,27-47,50-53,61-62,64-73H,13-23H2,1-10H3,(H,74,75)/b24-11-/t27-,28+,29-,30+,31+,32+,33-,34+,35-,36-,37-,38-,39+,40+,41-,42-,43-,44?,45+,46-,47-,50-,51-,52-,53?,56+,57+,58+,59-,60-/m0/s1 DYQMFMQCKAPVPN-FPFKZTOPSA-N belongs to the class of organic compounds known as hydroxycinnamic acid glycosides. These are glycosylated hydoxycinnamic acids derivatives. Hydroxycinnamic acid glycosides Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Aromatic heteromonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids Acetals Carbonyl compounds Coumaric acid esters Coumaric acids and derivatives Enoate esters Fatty acid esters Hexoses Hydrocarbon derivatives Monocarboxylic acids and derivatives O-cinnamoyl glycosides Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Styrenes 1-hydroxy-2-unsubstituted benzenoid Acetal Alcohol Alpha,beta-unsaturated carboxylic ester Aromatic heteromonocyclic compound Benzenoid Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cinnamic acid ester Coumaric acid ester Coumaric acid or derivatives Enoate ester Fatty acid ester Fatty acyl Hexose monosaccharide Hydrocarbon derivative Hydroxycinnamic acid glycoside Monocarboxylic acid or derivatives Monocyclic benzene moiety Monosaccharide O-cinnamoyl glycoside Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Polyol Primary alcohol Secondary alcohol Styrene O-acyl carbohydrate logp 0.96 ALOGPS logs -3.13 ALOGPS solubility 9.27e-01 g/l ALOGPS logp -0.77 ChemAxon pka_strongest_acidic 3.17 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (2S,3S,4S,5R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aS,9R,10R,12aS,14aR,14bR)-8-(acetyloxy)-9-hydroxy-8a-(hydroxymethyl)-4-(methoxycarbonyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2Z)-2-methylbut-2-enoyl]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}-4-{[(2S,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid ChemAxon average_mass 1261.3557 ChemAxon mono_mass 1260.57751236 ChemAxon smiles OC[C@H]1O[C@@H](O[C@H]2C(O[C@H]3CC[C@@]4(C)[C@@]([H])(CC[C@]5(C)[C@]4([H])CC=C4[C@]6([H])CC(C)(C)[C@@H](OC(=O)C(\C)=C/C)[C@H](O)[C@]6(CO)[C@H](OC(=O)C)C[C@@]54C)[C@]3(C)C(=O)OC)O[C@H](C(=O)O)[C@@H](O)[C@@H]2O[C@@H]2OC[C@H](O)[C@H](O)C2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O ChemAxon formula C60H92O28 ChemAxon inchi InChI=1S/C60H92O28/c1-11-24(2)49(76)88-47-46(73)60(23-62)27(18-55(47,4)5)26-12-13-31-56(6)16-15-33(59(9,54(77)78-10)32(56)14-17-57(31,7)58(26,8)19-34(60)81-25(3)63)83-53-45(87-51-40(71)38(69)37(68)30(20-61)82-51)42(41(72)43(85-53)48(74)75)84-52-44(36(67)29(65)22-80-52)86-50-39(70)35(66)28(64)21-79-50/h11-12,27-47,50-53,61-62,64-73H,13-23H2,1-10H3,(H,74,75)/b24-11-/t27-,28+,29-,30+,31+,32+,33-,34+,35-,36-,37-,38-,39+,40+,41-,42-,43-,44?,45+,46-,47-,50-,51-,52-,53?,56+,57+,58+,59-,60-/m0/s1 ChemAxon inchikey DYQMFMQCKAPVPN-FPFKZTOPSA-N ChemAxon polar_surface_area 432.8 ChemAxon refractivity 294.98 ChemAxon polarizability 129.57 ChemAxon rotatable_bond_count 18 ChemAxon acceptor_count 25 ChemAxon donor_count 13 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 69981 Specdb::MsMs 69982 Specdb::MsMs 69983 Specdb::MsMs 128391 Specdb::MsMs 128392 Specdb::MsMs 128393 Specdb::MsMs 3598717 Specdb::MsMs 3598718 Specdb::MsMs 3598719 Specdb::MsMs 3598720 Specdb::MsMs 3598721 Specdb::MsMs 3598722 27110 Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442