9S-hydroperoxy-10E,12Z-octadecadienoic acid
PubChem CID: 1928
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| Compound Synonyms | 9S-hydroperoxy-10E,12Z-octadecadienoic acid, DB-047647 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Other Octadecanoids |
| Deep Smiles | CCCCCC=CC=CCCCCCCCCC=O)O)))))))))OO |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Lineolic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 310.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9-hydroperoxyoctadeca-10,12-dienoic acid |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H32O4 |
| Inchi Key | JGUNZIWGNMQSBM-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 15.0 |
| Synonyms | 9-hydroperoxy-10,12-octadecadienoic acid |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)O, CC=CC=CC, COO |
| Compound Name | 9S-hydroperoxy-10E,12Z-octadecadienoic acid |
| Exact Mass | 312.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 312.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H32O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h6,8,11,14,17,21H,2-5,7,9-10,12-13,15-16H2,1H3,(H,19,20) |
| Smiles | CCCCCC=CC=CC(CCCCCCCC(=O)O)OO |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Octadecanoids |
- 1. Outgoing r'ship
FOUND_INto/from Lens Culinaris (Plant) Rel Props:Reference:ISBN:9788172363178