Petroselaidic acid
PubChem CID: 5282754
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| Compound Synonyms | Petroselaidic acid, 593-40-8, 6-Octadecenoic acid, (E)-octadec-6-enoic acid, 6E-Octadecenoic acid, trans-6-octadecenoic acid, 4712-34-9, (6E)-octadec-6-enoic acid, Petroselenic acid, 593-39-5, (6E)-6-Octadecenoic acid, 6-Octadecenoic acid, (6Z)-, C18:1n-6, PETROSELAIDICACID, (E)-6-Octadecenoic Acid, 6-trans-Octadecenoic Acid, C18:1-6t, 6-Octadecensaeure, Octadec-6-ensaeure, cis-6-Octadecenoate, Octadec-6t-ensaeure, octadec-6t-enoic acid, (6Z)-6-Octadecenoate, trans-octadec-6-enoic acid, (6E)a-6-aOctadecenoic acid, SCHEMBL141007, SCHEMBL417062, CHEBI:30829, CHEBI:36022, trans-Delta(6)-octadecenoic acid, CNVZJPUDSLNTQU-OUKQBFOZSA-N, DTXSID601009340, LMFA01030067, s3342, AKOS015903063, LS-14687, 18:1n-6, CS-0454038, Q27113999 |
|---|---|
| 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=C/CCCCC=O)O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Fatty acyls |
| Description | Isolated from volatiles of Coriandrum sativum (coriander), Anethum sowa (Indian dill), Cuminum cyminum (cumin), Daucus carota (carrot), Nigella sativa (black cumin), Apium graveolens (celery), Pimpinella anisum (anise) and Petroselinum sativum (parsley) [CCD]. 6-Octadecenoic acid is found in dill. |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 234.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-octadec-6-enoic acid |
| Prediction Hob | 0.0 |
| Class | Fatty Acyls |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| 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-OUKQBFOZSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.8333333333333334 |
| Logs | -4.628 |
| Rotatable Bond Count | 15.0 |
| State | solid |
| Logd | 3.794 |
| Synonyms | (E)-6-Octadecenoic acid, 6E-Octadecenoic acid, Tarelaidinic acid, Octadec-6t-enoic acid, Octadec-6t-ensaeure, trans-6-Octadecenoic acid, trans-Delta(6)-Octadecenoic acid, trans-Octadec-6-enoic acid, 6E-Octadecenoate, Octadec-6t-enoate, trans-6-Octadecenoate, trans-delta(6)-Octadecenoate, trans-Δ(6)-octadecenoate, trans-Δ(6)-octadecenoic acid, trans-Octadec-6-enoate, Petroselaidate, Petroselenic acid, Petroselinic acid, Petroselinic acid, (e)-isomer, Petroselinic acid, (Z)-isomer, Petroselinic acid, sodium salt, (Z)-isomer, 6-Octadecenoate, 6-octadecenoic, 6-octadecenoic acid, petroselaidic acid |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C/C, CC(=O)O |
| Compound Name | Petroselaidic 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 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -6.082352 |
| 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 |
| Taxonomy Direct Parent | Long-chain fatty acids |
| Np Classifier Superclass | Fatty Acids and Conjugates |
- 1. Outgoing r'ship
FOUND_INto/from Anethum Graveolens (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Bupleurum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Coriandrum Sativum (Plant) Rel Props:Reference:ISBN:9788172360481 - 5. Outgoing r'ship
FOUND_INto/from Cuminum Cyminum (Plant) Rel Props:Reference:ISBN:9788172361150 - 6. Outgoing r'ship
FOUND_INto/from Foeniculum Vulgare (Plant) Rel Props:Reference:ISBN:9788172361150 - 7. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Petasites Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Polygala Sibirica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Polygala Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all