Columbinic Acid
PubChem CID: 10423704
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| Compound Synonyms | Columbinic acid, Aquilegic acid, Ranunculeic acid, 5(E),9(Z),12(Z)-OCTADECATRIENOIC ACID, Isolinolenic acid, 5E,9Z,12Z-octadecatrienoic acid, 2441-53-4, (5E,9Z,12Z)-octadeca-5,9,12-trienoic acid, C18:3n-6,9,13, (5E,9Z,12Z)-5,9,12-Octadecatrienoic Acid, pinoleic acid, trans-5,9,12-Octadecatrienoic acid, all-cis-octadeca-5,9,12-trienoic acid, (z,z,z)-5,9,12-octadecatrienoic acid, 5Z,9Z,12Z-Octadecatrienoate, SCHEMBL6112697, CHEBI:196171, 5,9,12-cis-octadecatrienoic acid, all-cis-Octadeca-5,9,12-trienoate, LMFA01030815, e,z,z-5,9,12-octadecatrienoic acid, cis,cis,cis-5,9,12-Octadecatrienoate, Trans-5, 9, 12-Octadecatirenoic Acid, Fatty Acid 18:3 n-6 cis, cis, trans, FA(18:3(7Z,11Z,14Z)), Trans,cis,cis-octadeca-5,9,12-trienoic acid |
|---|---|
| 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 | CCCCC/C=CC/C=CCC/C=C/CCCC=O)O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Lineolic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 301.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (5E,9Z,12Z)-octadeca-5,9,12-trienoic acid |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H30O2 |
| Inchi Key | HXQHFNIKBKZGRP-OXXZWVFOSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 13.0 |
| Synonyms | isolinolenic acid |
| Esol Class | Very soluble |
| Functional Groups | C/C=C/C, C/C=CC, CC(=O)O |
| Compound Name | Columbinic Acid |
| Exact Mass | 278.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 278.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 278.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,13-14H,2-5,8,11-12,15-17H2,1H3,(H,19,20)/b7-6-,10-9-,14-13+ |
| Smiles | CCCCC/C=C\C/C=C\CC/C=C/CCCC(=O)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 3.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty Acids and Conjugates |
- 1. Outgoing r'ship
FOUND_INto/from Gynocardia Odorata (Plant) Rel Props:Reference:ISBN:9788172363178