10,13-Epoxy-11-methyloctadeca-10,12-dienoic acid
PubChem CID: 3085134
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| Compound Synonyms | 57818-39-0, 10,13-Epoxy-11-methyloctadeca-10,12-dienoic acid, 9-(3-methyl-5-pentylfuran-2-yl)nonanoic acid, Emod F-acid, 3-Methyl-5-pentyl-2-furannonanoic acid, 2-Furannonanoic acid, 3-methyl-5-pentyl-, DTXSID10206531, 10,13-epoxy-11-methyl-octadecadienoic acid, 9-(3-methyl-5-pentyl-2-furyl)nonanoic acid, 9-(3-methyl-5-pentylfuran-2-yl)-nonanoic acid, 9M5, F2 Acid, starbld0016062, MonoMe(9,5), D8FS6VUD44, SCHEMBL17364249, DTXCID40129022, CHEBI:177831, HY-N12401, LMFA01150005, PD151253, DB-322767, 9-(3-methyl-5-pentyluran-2-yl)nonanoic acid, 9-(3-Methyl-5-pentyl-furan-2-yl)nonanoic acid, 10,13-Epoxy-11-methyl-10,12-octadecadienoic acid |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 50.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Np Classifier Class | Heterocyclic fatty acids |
| Deep Smiles | CCCCCcoccc5)C))CCCCCCCCC=O)O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Fatty acyls |
| Description | Component of F acid fraction present in beef blood serum. 3-Methyl-5-pentyl-2-furannonanoic acid is found in animal foods. |
| Scaffold Graph Node Level | C1CCOC1 |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 290.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9-(3-methyl-5-pentylfuran-2-yl)nonanoic acid |
| Class | Fatty Acyls |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.3 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acids and conjugates |
| Gsk 4 400 Rule | False |
| Molecular Formula | C19H32O3 |
| Scaffold Graph Node Bond Level | c1ccoc1 |
| Inchi Key | TUQVXFOSXOCQCM-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 13.0 |
| Synonyms | 10,13-Epoxy-11-methyl-10,12-octadecadienoic acid, 10,13-Epoxy-11-methyloctadeca-10,12-dienoic acid, 2-Furannonanoic acid, 3-methyl-5-pentyl-, Emod f-acid, F2 Acid, Furan Fatty Acid F18, MonoMe(9,5), 3-Methyl-5-pentyl-2-furannonanoate, Emod F-acid, F2 acid, Furan fatty acid F18, 10,13-Epoxy-11-methyloctadeca-10,12-dienoate, 10,13-epoxy-11-methyloctadeca-10,12-dienoic acid (i) |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)O, coc |
| Compound Name | 10,13-Epoxy-11-methyloctadeca-10,12-dienoic acid |
| Kingdom | Organic compounds |
| Exact Mass | 308.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 308.235 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 308.5 |
| 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 |
| Inchi | InChI=1S/C19H32O3/c1-3-4-9-12-17-15-16(2)18(22-17)13-10-7-5-6-8-11-14-19(20)21/h15H,3-14H2,1-2H3,(H,20,21) |
| Smiles | CCCCCC1=CC(=C(O1)CCCCCCCCC(=O)O)C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Furanoid fatty acids |
| Np Classifier Superclass | Fatty Acids and Conjugates |
- 1. Outgoing r'ship
FOUND_INto/from Hevea Brasiliensis (Plant) Rel Props:Reference:ISBN:9788185042114