Caffeoyl aspartic acid
PubChem CID: 24891368
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| Compound Synonyms | Caffeoyl aspartic acid, SCHEMBL17938810, CHEBI:174800, (+)-N-[3',4'-Dihydroxy-(Z)-cinnamoyl]-L-aspartic acid, 2-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enamido]butanedioic acid, 2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]butanedioic acid |
|---|---|
| Topological Polar Surface Area | 144.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 21.0 |
| Description | Constituent of roasted cocoa beans [CCD]. Caffeoyl aspartic acid is found in cocoa powder and hot chocolate. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 434.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]butanedioic acid |
| Prediction Hob | 0.0 |
| Class | Carboxylic acids and derivatives |
| Xlogp | 0.0 |
| Superclass | Organic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Molecular Formula | C13H13NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YNHFZQQNJPOYRC-DUXPYHPUSA-N |
| Fcsp3 | 0.1538461538461538 |
| Rotatable Bond Count | 6.0 |
| Synonyms | (+)-N-[3',4'-Dihydroxy-(E)-cinnamoyl]-L-aspartic acid, N-Caffeoylaspartic acid |
| Substituent Name | N-acyl-aliphatic-alpha amino acid, Phenylpropene, Styrene, 1,2-diphenol, Phenol, Benzenoid, Dicarboxylic acid or derivatives, Monocyclic benzene moiety, Organic 1,3-dipolar compound, Propargyl-type 1,3-dipolar organic compound, Carboxylic acid, Carboximidic acid derivative, Carboximidic acid, Hydrocarbon derivative, Organooxygen compound, Organonitrogen compound, Carbonyl group, Aromatic homomonocyclic compound |
| Compound Name | Caffeoyl aspartic acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 295.069 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 295.069 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 295.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.4451599714285717 |
| Inchi | InChI=1S/C13H13NO7/c15-9-3-1-7(5-10(9)16)2-4-11(17)14-8(13(20)21)6-12(18)19/h1-5,8,15-16H,6H2,(H,14,17)(H,18,19)(H,20,21)/b4-2+ |
| Smiles | C1=CC(=C(C=C1/C=C/C(=O)NC(CC(=O)O)C(=O)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Theobroma Cacao (Plant) Rel Props:Source_db:cmaup_ingredients