Petroselinic Acid
PubChem CID: 5281125
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| Compound Synonyms | PETROSELINIC ACID, (Z)-Octadec-6-enoic acid, cis-6-Octadecenoic acid, 593-39-5, Petroselic acid, (6Z)-6-Octadecenoic acid, 6-Octadecenoic acid, (Z)-, Petroselinsaeure, Petroseleninsaeure, Octadec-6c-ensaere, 5-heptadecylene-1-carboxylic acid, 6-octadecylenic acid, cis-petroselinic acid, (6Z)-petroselinic acid, (6Z)-Octadecenoic acid, cis-octadec-6-enoic acid, (Z)-6-octadecenoic acid, delta-5-octadecylenic acid, (6Z)-octadec-6-enoic acid, 6Z-octadecenoic acid, cis-Delta(6)-octadecenoic acid, cis-omega-12-octadecenoic acid, CHEBI:28194, 3A10DOC461, EINECS 209-789-8, C18:1n-12, 6-Octadecenoic acid, (6Z)-, AI3-36446, PETROSELINIC ACID [MI], Petroselenic acid, DTXSID301026575, MFCD00046561, CIS-.DELTA.6-OCTADECENOIC ACID, CIS-5-HEPTADECYLENE-1-CARBOXYLIC ACID, 18:1(N-12), UNII-3A10DOC461, 4I1, bmse000852, cis- -6-Octadecenoic acid, SCHEMBL93332, Fatty Acid 18:1 n-12, Octadecenoic acid, 6-(Z)-, (6Z)-6-Octadecenoic acid #, CHEMBL3139878, DTXCID101510732, CIS-DELTA6-OCTADECENOIC ACID, Petroselinic acid, >=99%, powder, LMFA01030066, Petroselinic acid, analytical standard, AKOS024257458, HY-113362, CS-0062298, NS00042695, O0009, C08363, Q2080732, 0DA8F903-431D-46A3-A3AC-0E0BE12DC1EE, Petroselinic acid, Petroselic acid, 5-heptadecylene-1-carboxylic acid, delta-5-octadecylenic acid, cis-6-octadecenoic acid, C18:1n-12 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Unsaturated fatty acids |
| Deep Smiles | CCCCCCCCCCC/C=CCCCCC=O)O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Fatty acyls |
| Description | Found in umbelliferous seed oils e.g. major constituent of oils of parsley, ivy, fennel, celery and others [DFC]. |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 234.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O14746 |
| Iupac Name | (Z)-octadec-6-enoic acid |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Target Id | NPT144 |
| Xlogp | 7.3 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acids and conjugates |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H34O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CNVZJPUDSLNTQU-SEYXRHQNSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.8333333333333334 |
| Logs | -3.308 |
| Rotatable Bond Count | 15.0 |
| State | Solid |
| Logd | 3.447 |
| Synonyms | (6Z)-6-Octadecenoate, (6Z)-6-Octadecenoic acid, (6Z)-Octadec-6-enoate, (6Z)-Octadec-6-enoic acid, (6Z)-Octadecenoate, (6Z)-Octadecenoic acid, (6Z)-Petroselinate, (6Z)-Petroselinic acid, (Z)-6-Octadecenoate, (Z)-6-Octadecenoic acid, 6-Octadecenoic acid, (Z)-, 6Z-Octadecenoate, 6Z-Octadecenoic acid, cis-6-Octadecenoate, cis-6-Octadecenoic acid, cis-Delta(6)-Octadecenoate, cis-delta(6)-Octadecenoic acid, cis-Octadec-6-enoate, cis-Octadec-6-enoic acid, cis-Omega-12-octadecenoate, cis-Omega-12-octadecenoic acid, cis-Petroselinate, cis-Petroselinic acid, cis-δ(6)-octadecenoate, cis-δ(6)-octadecenoic acid, Petroselinate, Petroselinic acid, 6-octadecenoic acid, (z)-, petroselenic acid, petroselinic acid, petroselinic-acid |
| Substituent Name | Long-chain fatty acid, Unsaturated fatty acid, Straight chain fatty acid, Carboxylic acid salt, Monocarboxylic acid or derivatives, Carboxylic acid, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Organic anion, Aliphatic acyclic compound |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=CC, CC(=O)O |
| Compound Name | Petroselinic Acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 282.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 282.256 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 282.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.4145015999999995 |
| Inchi | InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/b13-12- |
| Smiles | CCCCCCCCCCC/C=C\CCCCC(=O)O |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Fatty Acids and Conjugates |
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