Chakaflavonoside A
PubChem CID: 157009822
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| Compound Synonyms | Chakaflavonoside A |
|---|---|
| Topological Polar Surface Area | 430.0 |
| Hydrogen Bond Donor Count | 15.0 |
| Inchi Key | CIKCLUGAOKEOQY-BVVCZVLZSA-N |
| Rotatable Bond Count | 16.0 |
| Heavy Atom Count | 75.0 |
| Compound Name | Chakaflavonoside A |
| Description | Chakaflavonoside a is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Chakaflavonoside a can be found in tea, which makes chakaflavonoside a a potential biomarker for the consumption of this food product. |
| Exact Mass | 1066.32 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1066.32 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1870.0 |
| Hydrogen Bond Acceptor Count | 27.0 |
| Molecular Weight | 1067.0 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | [(2S,3R,4S,5R,6R)-2-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]oxy]-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-5-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Total Atom Stereocenter Count | 22.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C48H58O27/c1-17-30(56)41(73-46-37(63)35(61)31(57)25(14-49)69-46)39(65)45(67-17)66-16-27-33(59)42(74-47-38(64)36(62)32(58)26(15-50)70-47)44(72-28(55)11-4-18-2-7-20(51)8-3-18)48(71-27)75-43-34(60)29-23(54)12-22(53)13-24(29)68-40(43)19-5-9-21(52)10-6-19/h2-13,17,25-27,30-33,35-54,56-59,61-65H,14-16H2,1H3/b11-4+/t17-,25+,26+,27+,30-,31+,32+,33+,35-,36-,37+,38+,39+,40?,41+,42-,43?,44+,45+,46-,47-,48-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)OC(=O)/C=C/C6=CC=C(C=C6)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O |
| Xlogp | -2.3 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C48H58O27 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all