Malvalic acid
PubChem CID: 10416
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| Compound Synonyms | MALVALIC ACID, Malvic acid, 503-05-9, Halphen acid, Malvalsaeure, Halphenic acid, Malvalinic acid, 7-(2-octylcyclopropen-1-yl)heptanoic acid, UNII-02AJQ7VS2H, 02AJQ7VS2H, 8,9-methylene-8Z-heptadecenoic acid, HSDB 3905, 1-Cyclopropene-1-heptanoic acid, 2-octyl-, 7-(2-octylcycloprop-1-en-1-yl)heptanoic acid, 2-Octyl-1-cyclopropene-1-heptanoic acid, MALVALIC ACID [HSDB], 1-Cyclopropene-1-heptanoicacid, 2-octyl-, CHEBI:6673, 8,9-Methylen-8-heptadecensaeure, DTXSID50198300, Malvalate, SCHEMBL25251, 8,9-Methylene-8Z-heptadecenoate, DTXCID40120791, 2Octyl1cyclopropene1heptanoic acid, 1Cyclopropene1heptanoic acid, 2octyl, 2-Octyl-1-cyclopropene-1-heptanoate, LMFA01140002, C08321, Q412814 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC1 |
| Np Classifier Class | Carbocyclic fatty acids |
| Deep Smiles | CCCCCCCCC=CC3)CCCCCCC=O)O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Fatty acyls |
| Description | Malvalic acid, also known as 2-octyl-1-cyclopropene-1-heptanoic acid or 8,9-methylen-8-heptadecensaeure, is a member of the class of compounds known as long-chain fatty acids. Long-chain fatty acids are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Thus, malvalic acid is considered to be a fatty acid lipid molecule. Malvalic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Malvalic acid can be found in peanut and roselle, which makes malvalic acid a potential biomarker for the consumption of these food products. Malvalic acid is a cyclopropenic fatty acid found in cottonseed oil. The cyclopropene ring is thought to be one of the causes of abnormalities that develop in animals that ingest cottonseed oil. This reactivity could be cause for concern depending on concentration. Hydrogenation of the oil destroys malvalic acid . |
| Scaffold Graph Node Level | C1CC1 |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 305.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-(2-octylcyclopropen-1-yl)heptanoic acid |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acids and conjugates |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H32O2 |
| Scaffold Graph Node Bond Level | C1=CC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HPSSZFFAYWBIPY-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.8333333333333334 |
| Logs | -4.334 |
| Rotatable Bond Count | 14.0 |
| Logd | 3.917 |
| Synonyms | 2-Octyl-1-cyclopropene-1-heptanoic acid, 8,9-Methylen-8-heptadecensaeure, 8,9-Methylene-8Z-heptadecenoic acid, Malvalsaeure, 2-Octyl-1-cyclopropene-1-heptanoate, 8,9-Methylene-8Z-heptadecenoate, Malvalate, malvalic (8,9-methylene-8-heptadecenoic) acid, malvalic acid, malvalic-acid |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)O, CC1=C(C)C1 |
| Compound Name | Malvalic acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 280.24 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.24 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 280.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -5.323152799999999 |
| Inchi | InChI=1S/C18H32O2/c1-2-3-4-5-6-9-12-16-15-17(16)13-10-7-8-11-14-18(19)20/h2-15H2,1H3,(H,19,20) |
| Smiles | CCCCCCCCC1=C(C1)CCCCCCC(=O)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Long-chain fatty acids |
| Np Classifier Superclass | Fatty Acids and Conjugates |
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