Degalloyltheaflavonin
PubChem CID: 131752851
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| Compound Synonyms | Degalloyltheaflavonin, CHEBI:190070, 5,7-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[3,4,5-trihydroxy-2-[2,3,4-trihydroxy-6-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenyl]phenyl]chromen-4-one |
|---|---|
| Topological Polar Surface Area | 357.0 |
| Hydrogen Bond Donor Count | 15.0 |
| Heavy Atom Count | 56.0 |
| Description | Fermentation production isolated from black tea. Degalloyltheaflavonin is found in tea. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1430.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[3,4,5-trihydroxy-2-[2,3,4-trihydroxy-6-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenyl]phenyl]chromen-4-one |
| Nih Violation | True |
| Class | Tannins |
| Xlogp | 0.8 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | True |
| Subclass | Complex tannins |
| Molecular Formula | C36H32O20 |
| Inchi Key | KJHVUKFVUVEKRC-UHFFFAOYSA-N |
| Rotatable Bond Count | 6.0 |
| Synonyms | Degalloyltheaflavonin |
| Compound Name | Degalloyltheaflavonin |
| Kingdom | Organic compounds |
| Exact Mass | 784.149 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 784.149 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 784.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Inchi | InChI=1S/C36H32O20/c37-8-21-27(47)31(51)32(52)36(55-21)56-35-30(50)24-15(41)2-10(39)4-20(24)54-34(35)13-7-17(43)26(46)29(49)23(13)22-12(6-16(42)25(45)28(22)48)33-18(44)5-11-14(40)1-9(38)3-19(11)53-33/h1-4,6-7,18,21,27,31-33,36-49,51-52H,5,8H2 |
| Smiles | C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3C4=C(C(=C(C=C4C5=C(C(=O)C6=C(C=C(C=C6O5)O)O)OC7C(C(C(C(O7)CO)O)O)O)O)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Complex tannins |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all