Vescalagincarboxylic acid
PubChem CID: 16167186
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Vescalagincarboxylic acid |
|---|---|
| Topological Polar Surface Area | 472.0 |
| Hydrogen Bond Donor Count | 16.0 |
| Heavy Atom Count | 69.0 |
| Description | Vescalagincarboxylic acid is a member of the class of compounds known as hydrolyzable tannins. Hydrolyzable tannins are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. Vescalagincarboxylic acid is slightly soluble (in water) and a moderately acidic compound (based on its pKa). Vescalagincarboxylic acid can be found in guava, which makes vescalagincarboxylic acid a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2060.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-46-carboxylic acid |
| Nih Violation | True |
| Class | Tannins |
| Xlogp | 1.3 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | True |
| Subclass | Hydrolyzable tannins |
| Molecular Formula | C42H26O27 |
| Inchi Key | ZTOKIAYQNMCRRX-UHFFFAOYSA-N |
| Rotatable Bond Count | 1.0 |
| Synonyms | Vescalagin carboxylic acid, Vescalagincarboxylic acid, Vescalagincarboxylate |
| Compound Name | Vescalagincarboxylic acid |
| Kingdom | Organic compounds |
| Exact Mass | 962.066 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 962.066 |
| Hydrogen Bond Acceptor Count | 27.0 |
| Molecular Weight | 962.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Inchi | InChI=1S/C42H26O27/c43-8-1-5-12(25(49)22(8)46)13-6(2-9(44)23(47)26(13)50)40(62)67-34-11(4-65-38(5)60)66-39(61)7-3-10(45)24(48)27(51)14(7)15-19-16(29(53)32(56)28(15)52)17-20-18(31(55)33(57)30(17)54)21(37(58)59)35(68-41(20)63)36(34)69-42(19)64/h1-3,11,21,34-36,43-57H,4H2,(H,58,59) |
| Smiles | C1C2C(C3C4C(C5=C(C(=C(C(=C5C(=O)O4)C6=C(C(=C(C(=C6C(=O)O3)C7=C(C(=C(C=C7C(=O)O2)O)O)O)O)O)O)O)O)O)C(=O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Hydrolyzable tannins |
- 1. Outgoing r'ship
FOUND_INto/from Psidium Guajava (Plant) Rel Props:Source_db:fooddb_chem_all