Sedanonic acid
PubChem CID: 12367058
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| Compound Synonyms | Sedanonic acid, 6697-07-0, 6-pentanoylcyclohexene-1-carboxylic acid, 6-PENTANOYLCYCLOHEX-1-ENE-1-CARBOXYLIC ACID, CHEBI:142275, DTXSID80494564, 6-(1-oxopentyl)-1-cyclohexene-1-carboxylic acid, DTXCID80445374, PD118949, 6-(1-Oxopentyl)-1-cyclohexene-1-carboxylic acid, 9CI |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Phthalide derivatives |
| Deep Smiles | CCCCC=O)CCCCC=C6C=O)O |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Keto acids and derivatives |
| Description | Isolated from celery oil (Apium graveolens) after hydrolysis Sedanonic acid is found in green vegetables. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Gamma-keto acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 279.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-pentanoylcyclohexene-1-carboxylic acid |
| Class | Keto acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 2.3 |
| Superclass | Organic acids and derivatives |
| Subclass | Gamma-keto acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H18O3 |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Inchi Key | PHVSWPDOXIQPTN-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Synonyms | 6-(1-Oxopentyl)-1-cyclohexene-1-carboxylic acid, 9CI, 6-(1-Oxopentyl)-1-cyclohexene-1-carboxylic acid, 6-Pentanoylcyclohexene-1-carboxylic acid, 6-(1-Oxopentyl)-1-cyclohexene-1-carboxylate, 6-Pentanoylcyclohexene-1-carboxylate, Sedanonate, 6-(1-Oxopentyl)-1-cyclohexene-1-carboxylic acid, 9ci, 6-Pentanoylcyclohex-1-ene-1-carboxylate, sedanonic acid |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CC=C(C)C(=O)O |
| Compound Name | Sedanonic acid |
| Kingdom | Organic compounds |
| Exact Mass | 210.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 210.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 210.27 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H18O3/c1-2-3-8-11(13)9-6-4-5-7-10(9)12(14)15/h7,9H,2-6,8H2,1H3,(H,14,15) |
| Smiles | CCCCC(=O)C1CCCC=C1C(=O)O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Gamma-keto acids and derivatives |
| Np Classifier Superclass | Cyclic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Reference:ISBN:9788172361266