1,3,4-Trihydroxy-5-(3,4,5-trihydroxybenzoyl)oxycyclohexane-1-carboxylic acid
PubChem CID: 4486613
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| Compound Synonyms | SCHEMBL17220945, DCA58443, 1,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyl)oxycyclohexane-1-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 185.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 24.0 |
| Description | Theogallin is found in blackcurrant. Theogallin is isolated from tea. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 484.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyl)oxycyclohexane-1-carboxylic acid |
| Prediction Hob | 0.0 |
| Class | Organooxygen compounds |
| Xlogp | -1.2 |
| Superclass | Organic oxygen compounds |
| Subclass | Alcohols and polyols |
| Molecular Formula | C14H16O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LDPLFHGGZNSKDS-UHFFFAOYSA-N |
| Fcsp3 | 0.4285714285714285 |
| Rotatable Bond Count | 4.0 |
| Synonyms | 3-O-Galloylquinic acid, Theogallin, 1,3,4-Trihydroxy-5-(3,4,5-trihydroxybenzoyloxy)cyclohexane-1-carboxylate |
| Compound Name | 1,3,4-Trihydroxy-5-(3,4,5-trihydroxybenzoyl)oxycyclohexane-1-carboxylic acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 344.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.074 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 344.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Esol | -1.1331864000000003 |
| Inchi | InChI=1S/C14H16O10/c15-6-1-5(2-7(16)10(6)18)12(20)24-9-4-14(23,13(21)22)3-8(17)11(9)19/h1-2,8-9,11,15-19,23H,3-4H2,(H,21,22) |
| Smiles | C1C(C(C(CC1(C(=O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Quinic acids and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ribes Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients