beta-Parinaric acid
PubChem CID: 5282838
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| Compound Synonyms | beta-parinaric acid, 18841-21-9, trans-parinaric acid, Parinaric acid, (E)-, 18427-44-6, 9,11,13,15-Octadecatetraenoic acid, (9E,11E,13E,15E)-, Paranaric acid, Parinaric acid trans-form, (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoic acid, 9E,11E,13E,15E-octadecatetraenoic acid, UNII-92I37360O0, all-trans-parinaric acid, (9E,11E,13E,15E)-9,11,13,15-Octadecatetraenoic acid, 9,11,13,15-Octadecatetraenoic acid, (all-e)-, 9Z,11E,13E,15Z-octadecatetraenoic acid, .BETA.-PARINARIC ACID, 9-trans,11-trans,13-trans,15-trans-Octadecatetraenoic acid, 92I37360O0, CHEBI:32410, PARINARIC ACID TRANS-FORM [MI], Octadeca-9t,11t,13t,15t-tetraensaeure, trans-9, trans-11, trans-13, trans-15-octadecatetraenoic acid, octadeca-9t,11t,13t,15t-tetraenoic acid, all-trans-9,11,13,15-octadecatetraenoic acid, all-trans-octadeca-9,11,13,15-tetraenoic acid, (E,E,E,E)-octadeca-9,11,13,15-tetraenoic acid, C18:4n-3,5,7,9, 9,11,13,15-Octadecatetraenoic acid, DTXSID80172193, (E)-parinaric acid, starbld0005141, DTXCID7094684, IJTNSXPMYKJZPR-BYFNFPHLSA-N, LMFA01030171, AKOS040755033, cis-9,11,13,15-octadecatetraenoic acid, 9(E),11(E),13(E),15(E)-Octadecatetraenoic acid, Q27114921, 631-576-7 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Other Octadecanoids, Unsaturated fatty acids |
| Deep Smiles | CC/C=C/C=C/C=C/C=C/CCCCCCCC=O)O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Lineolic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 335.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoic acid |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H28O2 |
| Inchi Key | IJTNSXPMYKJZPR-BYFNFPHLSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 12.0 |
| Synonyms | parinaric acid |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C/C=C/C=C/C=C/C, CC(=O)O |
| Compound Name | beta-Parinaric acid |
| Exact Mass | 276.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 276.209 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 276.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 4.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-10H,2,11-17H2,1H3,(H,19,20)/b4-3+,6-5+,8-7+,10-9+ |
| Smiles | CC/C=C/C=C/C=C/C=C/CCCCCCCC(=O)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 4.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty Acids and Conjugates, Octadecanoids |
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