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Theasaponin C1

PubChem CID: 157009837

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Compound Synonyms Theasaponin C1
Topological Polar Surface Area 400.0
Hydrogen Bond Donor Count 14.0
Inchi Key RGXMIEKGUUFCBA-GLPUNIKQSA-N
Rotatable Bond Count 15.0
Heavy Atom Count 82.0
Compound Name Theasaponin C1
Description Theasaponin c1 is slightly soluble (in water) and a weakly acidic compound (based on its pKa). Theasaponin c1 can be found in tea, which makes theasaponin c1 a potential biomarker for the consumption of this food product.
Exact Mass 1174.58
Formal Charge 0.0
Monoisotopic Mass 1174.58
Isotope Atom Count 0.0
Molecular Complexity 2360.0
Hydrogen Bond Acceptor Count 25.0
Molecular Weight 1175.3
Database Name fooddb_chem_all;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 27.0
Iupac Name (2S,3S,4S,5R)-6-[[(3S,4R,4aR,6aR,6bS,8R,8aR,9S,12aS,14aR,14bR)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-[(Z)-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]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
Total Atom Stereocenter Count 29.0
Total Bond Stereocenter Count 1.0
Inchi InChI=1S/C57H90O25/c1-9-24(2)47(73)77-34-18-52(3,4)16-26-25-10-11-31-53(5)14-13-33(54(6,22-59)30(53)12-15-55(31,7)56(25,8)17-32(63)57(26,34)23-60)78-51-45(82-49-40(69)38(67)37(66)29(19-58)76-49)42(41(70)43(80-51)46(71)72)79-50-44(36(65)28(62)21-75-50)81-48-39(68)35(64)27(61)20-74-48/h9-10,26-45,48-51,58-70H,11-23H2,1-8H3,(H,71,72)/b24-9-/t26-,27+,28-,29+,30+,31+,32+,33-,34-,35-,36-,37-,38-,39+,40+,41-,42-,43-,44?,45+,48-,49-,50-,51?,53-,54-,55+,56+,57-/m0/s1
Smiles C/C=C(/C)\C(=O)O[C@H]1CC(C[C@@H]2[C@]1([C@@H](C[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)OC6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7C([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)C)C)C)O)CO)(C)C
Xlogp 0.3
Defined Bond Stereocenter Count 1.0
Molecular Formula C57H90O25

  • 1. Outgoing r'ship FOUND_IN to/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all
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