N-Caffeoyl-L-aspartic acid
PubChem CID: 23658567
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| Compound Synonyms | N-Caffeoyl-L-aspartic acid, 860295-20-1, N-(E)-Caffeoyl-L-aspartic acid, UNII-9629A6NZ0S, 9629A6NZ0S, L-Aspartic acid, N-((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)-, L-Aspartic acid, N-((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)-, N-[3',4' Dihydroxy-(E)-cinnamoyl]-L-aspartic acid, (2S)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]butanedioic acid, L-Aspartic acid, N-[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]-, N-[(2E)-3-(3,4-Dihydroxyphenyl)-1-oxo-2-propen-1-yl]-L-aspartic acid, N-[(2E)-3-(3,4-Dihydroxyphenyl)-1-oxo-2-propenyl]-L-aspartic Acid, SCHEMBL3167032, SCHEMBL3794392, DTXSID801158585, Q27271847, (+)-n-[3',4'-dihydroxy-(e)-cinnamoyl]-l-aspartic acid |
|---|---|
| Topological Polar Surface Area | 144.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 434.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]butanedioic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Molecular Formula | C13H13NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YNHFZQQNJPOYRC-KHVHVRLGSA-N |
| Fcsp3 | 0.1538461538461538 |
| Logs | -1.006 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.149 |
| Compound Name | N-Caffeoyl-L-aspartic acid |
| 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 | -1.845059971428571 |
| 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+/t8-/m0/s1 |
| Smiles | C1=CC(=C(C=C1/C=C/C(=O)N[C@@H](CC(=O)O)C(=O)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Pseudohuiliense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aconitum Sachalinense (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Alstonia Deplanchei (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Asteriscus Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Baccharis Megapotamica (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Centrosema Pascuorum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Ceratozamia Fuscoviridis (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Citrus Glauca (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Critonia Quadrangularis (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Erigeron Crispus (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Eupatorium Gracile (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Ficus Simplicissima (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Flemingia Congesta (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Haplophyllum Dauricum (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Marrubium Supinum (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Metalasia Bolusii (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Orthosphenia Mexicana (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Oxyanthus Speciosus (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Quercus Dentata (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Relhania Pumila (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Rheum Tanguticum (Plant) Rel Props:Source_db:cmaup_ingredients - 22. Outgoing r'ship
FOUND_INto/from Senecio Latifolius (Plant) Rel Props:Source_db:cmaup_ingredients - 23. Outgoing r'ship
FOUND_INto/from Senecio Rivularis (Plant) Rel Props:Source_db:cmaup_ingredients - 24. Outgoing r'ship
FOUND_INto/from Solanum Elaeagnifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 25. Outgoing r'ship
FOUND_INto/from Stevia Mercedensis (Plant) Rel Props:Source_db:cmaup_ingredients - 26. Outgoing r'ship
FOUND_INto/from Strychnos Tabascana (Plant) Rel Props:Source_db:cmaup_ingredients - 27. Outgoing r'ship
FOUND_INto/from Styrax Perkinsiae (Plant) Rel Props:Source_db:cmaup_ingredients - 28. Outgoing r'ship
FOUND_INto/from Swinglea Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients - 29. Outgoing r'ship
FOUND_INto/from Theobroma Cacao (Plant) Rel Props:Source_db:cmaup_ingredients - 30. Outgoing r'ship
FOUND_INto/from Thuja Standishii (Plant) Rel Props:Source_db:cmaup_ingredients - 31. Outgoing r'ship
FOUND_INto/from Verbesina Rupestris (Plant) Rel Props:Source_db:cmaup_ingredients