Allantoic acid
PubChem CID: 203
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| Compound Synonyms | Allantoic acid, 99-16-1, Diureidoacetic acid, Acetic acid, bis[(aminocarbonyl)amino]-, 2,2-bis(carbamoylamino)acetic acid, Allantoicacid, 2,2-diureidoacetic acid, 02WGT7SHWJ, Diureidoacetic acid, Bis((aminocarbonyl)amino)acetic acid, Bis[(aminocarbonyl)amino]acetic acid, EINECS 202-735-4, UNII-02WGT7SHWJ, 102185-22-8, bis(carbamoylamino)acetic acid, DTXSID3059187, CHEBI:30837, acetic acid, bis((aminocarbonyl)amino)-, Diureido-acetic acid, Oprea1_555230, SCHEMBL483061, DTXCID8049096, CS-D1349, HY-B1514, CCG-51209, MFCD00007949, AKOS015837554, Acetic acid, bis((aminocarbonyl)amino), Bis[(aminocarbonyl)amino]acetic acid #, FA16219, BS-33442, Acetic acid, 2,2bis((aminocarbonyl)amino), DB-007241, NS00041382, Acetic acid, 2,2-bis((aminocarbonyl)amino)-, C00499, D86397, Q1067123, SR-01000640521-1 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 148.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Np Classifier Class | Purine alkaloids |
| Deep Smiles | OC=O)CNC=O)N)))NC=O)N |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Description | Isolated from coffee beans and leaves -- formerly called allantoic acid and amniotic acid., Allantoic acid is the END product of Allantoicase [EC:3.5.3.4], an enzyme involved in uric acid degradation (Purine metabolism). Although it is commonly accepted that allantoicase is lost in mammals, it has been identified in mice and humans. (PMID 11852104), A crystalline, transparent, colorless substance found in the allantoic liquid of the fetal calf. |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 199.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Enzyme Uniprot Id | Q8N6M5 |
| Uniprot Id | Q8N6M5 |
| Iupac Name | 2,2-bis(carbamoylamino)acetic acid |
| Prediction Hob | 0.0 |
| Class | Carboxylic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | -2.6 |
| Superclass | Organic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Gsk 4 400 Rule | True |
| Molecular Formula | C4H8N4O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NUCLJNSWZCHRKL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.25 |
| Logs | -1.281 |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Logd | -1.722 |
| Synonyms | Acetic acid, bis((aminocarbonyl)amino)-, Acetic acid, bis[(aminocarbonyl)amino]-, Allantoate, Bis((aminocarbonyl)amino)acetic acid, Bis(carbamoylamino)acetic acid, Bis[(aminocarbonyl)amino]acetate, Bis[(aminocarbonyl)amino]acetic acid, Bis[(aminocarbonyl)amino]acetic acid, 9CI, Diureidoacetate, Diureidoacetic acid, Hidantoic acid (obsol.), Allantoic acid, monosodium salt, allantoic acid, allantoic-acid |
| Substituent Name | N-carbamoyl-alpha-amino acid, Urea, Monocarboxylic acid or derivatives, Carboxylic acid, Hydrocarbon derivative, Organooxygen compound, Organonitrogen compound, Carbonyl group, Aliphatic acyclic compound |
| Esol Class | Highly soluble |
| Functional Groups | NC(=O)NC(NC(N)=O)C(=O)O |
| Compound Name | Allantoic acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 176.055 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 176.055 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 176.13 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | 0.08468160000000019 |
| Inchi | InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12) |
| Smiles | C(C(=O)O)(NC(=O)N)NC(=O)N |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | N-carbamoyl-alpha amino acids |
| Np Classifier Superclass | Pseudoalkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Agrostemma Githago (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Aquilaria Sinensis (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Brassica Napus (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 5. Outgoing r'ship
FOUND_INto/from Brassica Rapa (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 6. Outgoing r'ship
FOUND_INto/from Bretschneidera Sinensis (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 8. Outgoing r'ship
FOUND_INto/from Cephalotaxus Sinensis (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Chaenomeles Sinensis (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Coffea Arabica (Plant) Rel Props:Source_db:fooddb_chem_all - 12. Outgoing r'ship
FOUND_INto/from Cordia Sinensis (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Cordyceps Sinensis (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Corylus Avellana (Plant) Rel Props:Source_db:fooddb_chem_all - 15. Outgoing r'ship
FOUND_INto/from Cryptolepis Sinensis (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Diphylleia Sinensis (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Dolichos Sinensis (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Gleditsia Sinensis (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:fooddb_chem_all - 20. Outgoing r'ship
FOUND_INto/from Incarvillea Sinensis (Plant) Rel Props:Reference: - 21. Outgoing r'ship
FOUND_INto/from Juglans Sinensis (Plant) Rel Props:Reference: - 22. Outgoing r'ship
FOUND_INto/from Lupinus Albus (Plant) Rel Props:Source_db:fooddb_chem_all - 23. Outgoing r'ship
FOUND_INto/from Macaranga Sinensis (Plant) Rel Props:Reference: - 24. Outgoing r'ship
FOUND_INto/from Miliusa Sinensis (Plant) Rel Props:Reference: - 25. Outgoing r'ship
FOUND_INto/from Miscanthus Sinensis (Plant) Rel Props:Reference: - 26. Outgoing r'ship
FOUND_INto/from Neottia Sinensis (Plant) Rel Props:Reference: - 27. Outgoing r'ship
FOUND_INto/from Nyssa Sinensis (Plant) Rel Props:Reference: - 28. Outgoing r'ship
FOUND_INto/from Phaseolus Vulgaris (Plant) Rel Props:Source_db:fooddb_chem_all - 29. Outgoing r'ship
FOUND_INto/from Pseudotsuga Sinensis (Plant) Rel Props:Reference: - 30. Outgoing r'ship
FOUND_INto/from Saccharum Sinensis (Plant) Rel Props:Reference: - 31. Outgoing r'ship
FOUND_INto/from Scopolia Sinensis (Plant) Rel Props:Reference: - 32. Outgoing r'ship
FOUND_INto/from Selaginella Sinensis (Plant) Rel Props:Reference: - 33. Outgoing r'ship
FOUND_INto/from Spiranthes Sinensis (Plant) Rel Props:Reference: - 34. Outgoing r'ship
FOUND_INto/from Tinospora Sinensis (Plant) Rel Props:Reference: - 35. Outgoing r'ship
FOUND_INto/from Toona Sinensis (Plant) Rel Props:Reference: - 36. Outgoing r'ship
FOUND_INto/from Uncaria Sinensis (Plant) Rel Props:Reference: - 37. Outgoing r'ship
FOUND_INto/from Wisteria Brachybotrys (Plant) Rel Props:Reference: - 38. Outgoing r'ship
FOUND_INto/from Wisteria Floribunda (Plant) Rel Props:Reference: - 39. Outgoing r'ship
FOUND_INto/from Wisteria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all