Molecule Identification Common Name Chakasaponin I Definition Chakasaponin i is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Chakasaponin i can be found in tea, which makes chakasaponin i 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](OC(C)=O)[C@]6(CO)[C@H](O)C[C@@]54C)C3(C)C)O[C@H](C(O)=O)[C@@H](O)[C@@H]2O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O InChI=1S/C59H92O26/c1-11-24(2)49(75)85-46-47(78-25(3)62)59(23-61)27(18-54(46,4)5)26-12-13-32-56(8)16-15-34(55(6,7)31(56)14-17-57(32,9)58(26,10)19-33(59)65)80-53-45(84-51-40(71)38(69)37(68)30(20-60)79-51)42(41(72)43(82-53)48(73)74)81-52-44(36(67)29(64)22-77-52)83-50-39(70)35(66)28(63)21-76-50/h11-12,27-47,50-53,60-61,63-72H,13-23H2,1-10H3,(H,73,74)/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-/m0/s1 Synonyms Value Source (2S,3S,4S,5R)-6-{[(3S,4ar,6ar,6BS,8R,8ar,9R,10R,12as,14ar,14BR)-9-(acetyloxy)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-{[(2E)-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,3R,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 C59 H92 O26 Average Molecular Weight 1217.3462 Monoisotopic Molecular Weight 1216.587683116 IUPAC Name (2S,3S,4S,5R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-(acetyloxy)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-{[(2E)-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,3R,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,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-(acetyloxy)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-{[(2E)-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,3R,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 1075184-16-5 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](OC(C)=O)[C@]6(CO)[C@H](O)C[C@@]54C)C3(C)C)O[C@H](C(O)=O)[C@@H](O)[C@@H]2O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[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/C59H92O26/c1-11-24(2)49(75)85-46-47(78-25(3)62)59(23-61)27(18-54(46,4)5)26-12-13-32-56(8)16-15-34(55(6,7)31(56)14-17-57(32,9)58(26,10)19-33(59)65)80-53-45(84-51-40(71)38(69)37(68)30(20-60)79-51)42(41(72)43(82-53)48(73)74)81-52-44(36(67)29(64)22-77-52)83-50-39(70)35(66)28(63)21-76-50/h11-12,27-47,50-53,60-61,63-72H,13-23H2,1-10H3,(H,73,74)/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-/m0/s1
InChI Key PJXRLTHWHNMGKR-DXRXPCMFSA-N 
