Ipurolic acid
PubChem CID: 5282923
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| Compound Synonyms | ipurolic acid, 3,11-dihydroxy myristoic acid, 3,11-dihydroxy-tetradecanoic acid, 3,11-dihydroxytetradecanoic acid, 36138-54-2, SCHEMBL476494, CHEBI:187431, DTXSID201317676, LMFA01050081, Q55159551 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Np Classifier Class | Hydroxy fatty acids |
| Deep Smiles | CCCCCCCCCCCCCC=O)O)))O)))))))))O |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 206.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,11-dihydroxytetradecanoic acid |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H28O4 |
| Inchi Key | AVKYODWULTZQPQ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 12.0 |
| Synonyms | 3,11-dihydroxy myristoic acid, ipurolic acid |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O, CO |
| Compound Name | Ipurolic acid |
| Exact Mass | 260.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 260.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 260.37 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H28O4/c1-2-8-12(15)9-6-4-3-5-7-10-13(16)11-14(17)18/h12-13,15-16H,2-11H2,1H3,(H,17,18) |
| Smiles | CCCC(CCCCCCCC(CC(=O)O)O)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty Acids and Conjugates |
- 1. Outgoing r'ship
FOUND_INto/from Ipomoea Purpurea (Plant) Rel Props:Reference:ISBN:9780387706375