This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

Floratheasaponin E

PubChem CID: 157009831

Connections displayed (default: 10).
Loading graph...

ℹ️ Click here to know more about the properties
Compound Synonyms Floratheasaponin E
Topological Polar Surface Area 427.0
Hydrogen Bond Donor Count 14.0
Inchi Key DEKODVOGMCTSPQ-ALUWOUSOSA-N
Rotatable Bond Count 17.0
Synonyms (-)-Floratheasaponin E
Heavy Atom Count 90.0
Compound Name Floratheasaponin E
Description Floratheasaponin e is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Floratheasaponin e can be found in tea, which makes floratheasaponin e a potential biomarker for the consumption of this food product.
Exact Mass 1286.63
Formal Charge 0.0
Monoisotopic Mass 1286.63
Isotope Atom Count 0.0
Molecular Complexity 2700.0
Hydrogen Bond Acceptor Count 27.0
Molecular Weight 1287.4
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-9,10-bis[[(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 31.0
Total Bond Stereocenter Count 2.0
Inchi InChI=1S/C63H98O27/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/h13-15,27,29-50,54-57,64-76H,16-24H2,1-12H3,(H,77,78)/b25-13-,26-14-/t27-,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 C/C=C(/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 1.6
Defined Bond Stereocenter Count 2.0
Molecular Formula C63H98O27

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