(S)-Batatic acid
PubChem CID: 12300005
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| Compound Synonyms | (S)-Batatic acid, 496-07-1, (+)-5-(3-Furanyl)-2-methyl-5-oxovaleric acid, CHEBI:173968, DTXSID601291248, I+/--Methyl-I -oxo-3-furanpentanoic acid, 5-(uran-3-yl)-2-methyl-5-oxopentanoic acid |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 67.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Deep Smiles | OC=O)CCCC=O)ccocc5))))))))C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Fatty acyls |
| Description | obtained from sweet potato infected with Ceratostomella fimbriata. (S)-Batatic acid is found in potato. |
| Scaffold Graph Node Level | C1CCOC1 |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 224.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-(furan-3-yl)-2-methyl-5-oxopentanoic acid |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.5 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acids and conjugates |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H12O4 |
| Scaffold Graph Node Bond Level | c1ccoc1 |
| Inchi Key | IVEUNBPJQOKPGL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Synonyms | (S)-Batatate, 5-(Furan-3-yl)-2-methyl-5-oxopentanoate, batatic-acid |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)O, cC(C)=O, coc |
| Compound Name | (S)-Batatic acid |
| Kingdom | Organic compounds |
| Exact Mass | 196.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 196.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 196.2 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H12O4/c1-7(10(12)13)2-3-9(11)8-4-5-14-6-8/h4-7H,2-3H2,1H3,(H,12,13) |
| Smiles | CC(CCC(=O)C1=COC=C1)C(=O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Medium-chain fatty acids |
- 1. Outgoing r'ship
FOUND_INto/from Ipomoea Batatas (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279