Meconic acid
PubChem CID: 10347
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| Compound Synonyms | Meconic acid, 497-59-6, Poppy acid, 3-Hydroxy-4-oxopyran-2,6-dicarboxylic acid, oxychelidonic acid, 3-HYDROXY-4-OXO-4H-PYRAN-2,6-DICARBOXYLIC ACID, Opium acid, 3-Hydroxy-4-oxo-1,4-pyran-2,6-dicarboxylic acid, NSC 805, NSC-805, UNII-V502I79516, EINECS 207-848-2, MECONIC ACID [MI], CHEMBL109516, NSC805, DTXSID2060096, V502I79516, 3-hydroxy-4-pyrone-2,6-dicarboxylic acid, Mekonsaure, Meconate, Meconic acid (6CI), 3-Hydroxy-4-oxo-1,4-pyran-2,6-dicarboxylic acid, NSC 805, Poppy acid, 4H-Pyran-2,6-dicarboxylic acid, 3-hydroxy-4-oxo-, Meconic Acid, NoName_429, SCHEMBL546968, SCHEMBL600257, 4H-Pyran-2,6-dicarboxylic acid, 3-hydroxy-4-oxo-, DTXCID3040722, DTXSID20901328, CHEBI:166570, 4H-Pyran-2, 3-hydroxy-4-oxo-, BDBM50147502, AKOS030554055, 3-Hydroxy-4-oxopyran-2,6-dicarboxylate, FM160058, DB-083476, NS00031960, 3-hydroxy-4-oxo-pyran-2,6-dicarboxylic acid, C20209, AP-163/40806890, h-Pyran-2,6-dicarboxylic acid, 3-hydroxy-4-oxo-, Q421116 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCCC1 |
| Deep Smiles | OC=O)ccc=O)cco6)C=O)O)))O |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Pyrans |
| Description | Occurs in opium (Papaver somniferum) and other Papaver subspecies. |
| Scaffold Graph Node Level | OC1CCOCC1 |
| Classyfire Subclass | Pyranones and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 387.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q8JXU8 |
| Iupac Name | 3-hydroxy-4-oxopyran-2,6-dicarboxylic acid |
| Prediction Hob | 1.0 |
| Class | Pyrans |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.0 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Pyranones and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H4O7 |
| Scaffold Graph Node Bond Level | O=c1ccocc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZEGRKMXCOCRTCS-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0 |
| Logs | -1.548 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | 0.379 |
| Synonyms | 3-Hydroxy-4-oxo-4H-pyran-2,6-dicarboxylic acid, 3-Hydroxy-4-oxopyran-2,6-dicarboxylic acid, 3-Hydroxy-4-pyrone-2,6-dicarboxylic acid, 4H-Pyran-2,6-dicarboxylic acid, 3-hydroxy-4-oxo-, Meconic acid, Opium acid, Poppy acid, 3-Hydroxy-4-oxopyran-2,6-dicarboxylate, Meconate, 3-hydroxy-4-oxo-4h-pyran-2,6-dicarboxylic acid, meconic acid |
| Esol Class | Very soluble |
| Functional Groups | c=O, cC(=O)O, cO, coc |
| Compound Name | Meconic acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 199.996 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 199.996 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 200.1 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -0.40277605714285675 |
| Inchi | InChI=1S/C7H4O7/c8-2-1-3(6(10)11)14-5(4(2)9)7(12)13/h1,9H,(H,10,11)(H,12,13) |
| Smiles | C1=C(OC(=C(C1=O)O)C(=O)O)C(=O)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Pyranones and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Microstigma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Chrozophora Prostrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Papaver Fugax (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Papaver Rhoeas (Plant) Rel Props:Reference:ISBN:9780387706375 - 5. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Phoebe Chemensii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all