Molecule Identification Common Name Theasaponin F3 Definition 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. Structure 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 Synonyms Value Source (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-carboxylate Generator
Chemical Formula C60 H92 O28 Average Molecular Weight 1261.3557 Monoisotopic Molecular Weight 1260.57751236 IUPAC Name (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 Traditional Name (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 CAS Registry Number 878049-15-1 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
InChI Identifier 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
InChI Key DYQMFMQCKAPVPN-FPFKZTOPSA-N 
