Cucumopine
PubChem CID: 441561
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| Compound Synonyms | Cucumopine, 110342-24-0, Mikimopine, (4S,6S)-4-(2-carboxyethyl)-1,5,6,7-tetrahydroimidazo[4,5-c]pyridine-4,6-dicarboxylic acid, 3H-Imidazo[4,5-c]pyridine-4,6-dicarboxylicacid, 4-(2-carboxyethyl)-4,5,6,7-tetrahydro-, (4S,6S)-, (4S,6S)-4-(2-Carboxyethyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-4,6-dicarboxylic acid, AC1L9BBM, CTK0H8530, (4S,6S)-4-(2-carboxyethyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-4,6-dicarboxylic Acid, 4-Carboxy-4-(2-carboxyethyl)spinacine, (4S-trans)-4-(2-carboxyethyl)-4,5,6,7-tetrahydro-1H-Imidazo[4,5-c]pyridine-4,6-dicarboxylic Acid, CHEBI:3937, DTXSID30149219, AKOS030241548, C08475, Q27106257, (4S,6S)-4-(2-carboxyethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4,6-dicarboxylic acid, 1H-Imidazo(4,5-c)pyridine-4-propanoic acid, 4,6-dicarboxy-4,5,6,7-tetrahydro-, (4S-trans)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 153.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Np Classifier Class | Imidazole alkaloids |
| Deep Smiles | OC=O)CC[C@@]N[C@@H]Ccc6nc[nH]5))))))C=O)O))))C=O)O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Description | Cucumopine, also known as mikimopine or cucumopine, (4r-cis)-isomer, is a member of the class of compounds known as L-alpha-amino acids. L-alpha-amino acids are alpha amino acids which have the L-configuration of the alpha-carbon atom. Cucumopine is slightly soluble (in water) and a moderately acidic compound (based on its pKa). Cucumopine can be found in carrot and wild carrot, which makes cucumopine a potential biomarker for the consumption of these food products. |
| Scaffold Graph Node Level | C1CC2NCNC2CN1 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 442.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4S,6S)-4-(2-carboxyethyl)-1,5,6,7-tetrahydroimidazo[4,5-c]pyridine-4,6-dicarboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | -3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H13N3O6 |
| Scaffold Graph Node Bond Level | c1nc2c([nH]1)CCNC2 |
| Inchi Key | XGCZNSAJOHDWQS-KGFZYKRKSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | mikimopine |
| Esol Class | Highly soluble |
| Functional Groups | CC(=O)O, CNC, c[nH]c, cnc |
| Compound Name | Cucumopine |
| Exact Mass | 283.08 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 283.08 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 283.24 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C11H13N3O6/c15-7(16)1-2-11(10(19)20)8-5(12-4-13-8)3-6(14-11)9(17)18/h4,6,14H,1-3H2,(H,12,13)(H,15,16)(H,17,18)(H,19,20)/t6-,11-/m0/s1 |
| Smiles | C1[C@H](N[C@](C2=C1NC=N2)(CCC(=O)O)C(=O)O)C(=O)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Histidine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Nicotiana Tabacum (Plant) Rel Props:Reference:ISBN:9788185042145