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Floratheasaponin F

PubChem CID: 157009832

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Compound Synonyms Floratheasaponin F
Topological Polar Surface Area 427.0
Hydrogen Bond Donor Count 14.0
Inchi Key MJOXTGOROCWKJI-WUVBBKBPSA-N
Rotatable Bond Count 18.0
Heavy Atom Count 90.0
Compound Name Floratheasaponin F
Description Floratheasaponin f is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Floratheasaponin f can be found in tea, which makes floratheasaponin f a potential biomarker for the consumption of this food product.
Exact Mass 1288.65
Formal Charge 0.0
Monoisotopic Mass 1288.65
Isotope Atom Count 0.0
Molecular Complexity 2640.0
Hydrogen Bond Acceptor Count 27.0
Molecular Weight 1289.4
Database Name fooddb_chem_all;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 31.0
Iupac Name (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylbutanoyloxy)-10-[(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,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-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 32.0
Total Bond Stereocenter Count 1.0
Inchi InChI=1S/C63H100O27/c1-13-25(3)52(79)89-49-50(90-53(80)26(4)14-2)63(24-65)29(21-58(49,6)7)28-15-16-33-60(10)19-18-34(59(8,9)32(60)17-20-61(33,11)62(28,12)47(75)48(63)76)84-57-46(88-55-41(73)39(71)37(69)31(22-64)83-55)43(42(74)44(86-57)51(77)78)85-56-45(36(68)30(66)23-81-56)87-54-40(72)38(70)35(67)27(5)82-54/h13,15,26-27,29-50,54-57,64-76H,14,16-24H2,1-12H3,(H,77,78)/b25-13-/t26?,27-,29-,30-,31+,32-,33+,34-,35+,36-,37-,38-,39-,40+,41+,42-,43-,44-,45+,46+,47-,48+,49-,50-,54-,55-,56-,57+,60-,61+,62-,63-/m0/s1
Smiles CCC(C)C(=O)O[C@H]1[C@@H](C(C[C@@H]2[C@]1([C@@H]([C@@H]([C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@@H](O8)C)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)C)C)C)O)O)CO)(C)C)OC(=O)/C(=C\C)/C
Xlogp 1.8
Defined Bond Stereocenter Count 1.0
Molecular Formula C63H100O27

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