Valolaginic acid
PubChem CID: 157009992
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| Compound Synonyms | Valolaginic acid |
|---|---|
| Topological Polar Surface Area | 489.0 |
| Hydrogen Bond Donor Count | 16.0 |
| Inchi Key | PSPMKMHPOPULBF-UHFFFAOYSA-N |
| Rotatable Bond Count | 4.0 |
| Heavy Atom Count | 69.0 |
| Compound Name | Valolaginic acid |
| Description | Valolaginic acid, also known as valolaginate, 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. Valolaginic acid is soluble (in water) and a moderately acidic compound (based on its pKa). Valolaginic acid can be found in guava, which makes valolaginic acid a potential biomarker for the consumption of this food product. |
| Exact Mass | 970.092 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 970.092 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2050.0 |
| Hydrogen Bond Acceptor Count | 28.0 |
| Molecular Weight | 970.7 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[23-(carboxymethyl)-7,8,9,12,13,14,26,27,28,31,32,33,42-tridecahydroxy-4,17,22,36,40-pentaoxo-3,18,21,37,39-pentaoxaoctacyclo[23.13.3.134,38.02,20.05,10.011,16.029,41.030,35]dotetraconta-5,7,9,11,13,15,25,27,29(41),30(35),31,33-dodecaen-24-yl]-2-hydroxyacetic acid |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C41H30O28/c42-8-1-5-12(23(48)21(8)46)13-6(2-9(43)22(47)24(13)49)39(62)67-33-10(4-65-37(5)60)66-38(61)7(3-11(44)45)14(30(55)36(58)59)15-18-16(26(51)31(56)25(15)50)17-19-20(28(53)32(57)27(17)52)29(54)34(68-41(19)64)35(33)69-40(18)63/h1-2,7,10,14,29-30,33-35,42-43,46-57H,3-4H2,(H,44,45)(H,58,59) |
| Smiles | C1C2C(C3C4C(C5=C(C(=C(C(=C5C(=O)O4)C6=C(C(=C(C(=C6O)O)O)C(C(C(=O)O2)CC(=O)O)C(C(=O)O)O)C(=O)O3)O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O |
| Xlogp | -1.1 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C41H30O28 |
- 1. Outgoing r'ship
FOUND_INto/from Psidium Guajava (Plant) Rel Props:Source_db:fooddb_chem_all