Anofinic acid
PubChem CID: 5319235
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| Compound Synonyms | 2,2-Dimethyl-2H-chromene-6-carboxylic acid, 34818-56-9, Anofinic acid, 2,2-dimethylchromene-6-carboxylic acid, CHEMBL469159, DTXSID10415747, 1-Hydroxy-3',3'-dimethylchromene, 2,2-Dimethyl-6-chromenecarboxylic acid, 2H-1-Benzopyran-6-carboxylic acid, 2,2-dimethyl-, Anofinate, 2,2-dimethyl-2H-1-benzopyran-6-carboxylic acid, MFCD06208181, 6-Carboxy-2,2-dimethylchromen, SCHEMBL8066269, DTXCID40366596, AXICIBPYBONRSP-UHFFFAOYSA-N, CHEBI:172317, BDBM50499720, AKOS016028545, SS-3624, 2,2-Dimethyl-2H-chromene-6-carboxylate, 2,2-Dimethyl-2H-chromene-6-carboxylicacid, CS-0358926, 2,2-Dimethyl-(2H)-1-chromene-6-carboxylic acid, 2,2-Dimethyl-2H-benzo[b]pyran-6-carboxylic Acid, 800-282-2 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 15.0 |
| Description | Metabolite of Lactarius deliciosus. Anofinic acid is found in mushrooms. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 293.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P05067 |
| Iupac Name | 2,2-dimethylchromene-6-carboxylic acid |
| Prediction Hob | 1.0 |
| Class | Benzopyrans |
| Target Id | NPT78 |
| Xlogp | 2.8 |
| Superclass | Organoheterocyclic compounds |
| Subclass | 1-benzopyrans |
| Molecular Formula | C12H12O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AXICIBPYBONRSP-UHFFFAOYSA-N |
| Fcsp3 | 0.25 |
| Logs | -3.485 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.068 |
| Synonyms | 1-Hydroxy-3',3'-dimethylchromene, 2,2-Dimethyl-6-chromenecarboxylic acid, Anofinic acid |
| Substituent Name | 2,2-dimethyl-1-benzopyran, Benzoyl, Alkyl aryl ether, Benzenoid, Oxacycle, Monocarboxylic acid or derivatives, Ether, Carboxylic acid, Carboxylic acid derivative, Hydrocarbon derivative, Aromatic alcohol, Organooxygen compound, Carbonyl group, Aromatic heteropolycyclic compound |
| Compound Name | Anofinic acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 204.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 204.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 204.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1253949999999997 |
| Inchi | InChI=1S/C12H12O3/c1-12(2)6-5-8-7-9(11(13)14)3-4-10(8)15-12/h3-7H,1-2H3,(H,13,14) |
| Smiles | CC1(C=CC2=C(O1)C=CC(=C2)C(=O)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gentiana Algida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Piper Aduncum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all