Daucic acid
PubChem CID: 5316316
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| Compound Synonyms | Daucic acid, 3,4-dihydroxy-3,4-dihydro-2H-pyran-2,6-dicarboxylic acid, DTXSID40955641, CHEBI:172444, 2,6-Anhydro-3-deoxyhept-2-enaric acid, 2,6-Anhydro-3-deoxy-D-xylo-hept-2-enaric acid, 9CI |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Monosaccharides |
| Deep Smiles | OCC=COCC6O))C=O)O))))C=O)O |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Hydroxy acids and derivatives |
| Description | Found in wheat, sugar beet and sunflower |
| Scaffold Graph Node Level | C1CCOCC1 |
| Classyfire Subclass | Beta hydroxy acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 294.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,4-dihydroxy-3,4-dihydro-2H-pyran-2,6-dicarboxylic acid |
| Prediction Hob | 0.0 |
| Class | Hydroxy acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | -1.0 |
| Superclass | Organic acids and derivatives |
| Subclass | Beta hydroxy acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H8O7 |
| Scaffold Graph Node Bond Level | C1=COCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KUKCUROTFRBUNU-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4285714285714285 |
| Logs | -3.995 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.406 |
| Synonyms | (-)-daucic acid, 2,6-Anhydro-3-deoxy-D-lyxo-hept-2-enaric acid, 2,6-Anhydro-3-deoxy-D-xylo-hept-2-enaric acid, 9CI, Daucate, (-)-Daucic acid, 2,6-anhydro-3-Deoxy-D-lyxo-hept-2-enaric acid, 2,6-anhydro-3-Deoxy-D-xylo-hept-2-enaric acid, 9ci, 3,4-Dihydroxy-3,4-dihydro-2H-pyran-2,6-dicarboxylate, Daucic acid, daucic acid |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)O, CC=C(OC)C(=O)O, CO |
| Compound Name | Daucic acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 204.027 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 204.027 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 204.13 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -0.3373307999999998 |
| Inchi | InChI=1S/C7H8O7/c8-2-1-3(6(10)11)14-5(4(2)9)7(12)13/h1-2,4-5,8-9H,(H,10,11)(H,12,13) |
| Smiles | C1=C(OC(C(C1O)O)C(=O)O)C(=O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Carbohydrates |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Beta hydroxy acids and derivatives |
| Np Classifier Superclass | Saccharides |
- 1. Outgoing r'ship
FOUND_INto/from Beta Vulgaris (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Helianthus Annuus (Plant) Rel Props:Source_db:fooddb_chem_all