2-S-glutathionyl caftaric acid
PubChem CID: 117842555
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| Compound Synonyms | 2-S-glutathionyl caftaric acid, 2-((E)-3-(2-(2-((4-amino-4-carboxybutanoyl)amino)-3-(carboxymethylamino)-3-oxopropyl)sulfanyl-3,4-dihydroxyphenyl)prop-2-enoyl)oxy-3-hydroxybutanedioic acid, 2-[(E)-3-[2-[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-3,4-dihydroxyphenyl]prop-2-enoyl]oxy-3-hydroxybutanedioic acid, 2-S-Glutathionyl caftarate, SCHEMBL16426388, DTXSID001341863 |
|---|---|
| Topological Polar Surface Area | 346.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 42.0 |
| Description | 2-s-glutathionyl caftaric acid is a member of the class of compounds known as oligopeptides. Oligopeptides are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. 2-s-glutathionyl caftaric acid is practically insoluble (in water) and a moderately acidic compound (based on its pKa). 2-s-glutathionyl caftaric acid can be found in common grape, grape wine, and vinegar, which makes 2-s-glutathionyl caftaric acid a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[(E)-3-[2-[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-3,4-dihydroxyphenyl]prop-2-enoyl]oxy-3-hydroxybutanedioic acid |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -4.4 |
| Is Pains | True |
| Molecular Formula | C23H27N3O15S |
| Prediction Swissadme | 0.0 |
| Inchi Key | FRUUTAANUZUTPG-QHHAFSJGSA-N |
| Fcsp3 | 0.3478260869565217 |
| Rotatable Bond Count | 18.0 |
| Compound Name | 2-S-glutathionyl caftaric acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 617.116 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 617.116 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 617.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | 0.3427253142857131 |
| Inchi | InChI=1S/C23H27N3O15S/c24-10(21(35)36)3-5-13(28)26-11(20(34)25-7-14(29)30)8-42-19-9(1-4-12(27)16(19)32)2-6-15(31)41-18(23(39)40)17(33)22(37)38/h1-2,4,6,10-11,17-18,27,32-33H,3,5,7-8,24H2,(H,25,34)(H,26,28)(H,29,30)(H,35,36)(H,37,38)(H,39,40)/b6-2+ |
| Smiles | C1=CC(=C(C(=C1/C=C/C(=O)OC(C(C(=O)O)O)C(=O)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients