9-Hydroxyoctadec-12-enoic acid, (Z)-
PubChem CID: 5282941
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| Compound Synonyms | 9-hydroxy-12Z-octadecenoic acid, 9-Hydroxyoctadec-12-enoic acid, (Z)-, 12-Octadecenoic acid, 9-hydroxy-, (Z)-(1)-, Strophantus acid, (Z)-9-hydroxyoctadec-12-enoic acid, SCHEMBL16774496, CHEBI:165774, 9-Hydroxy-cis-12-octadecenoic acid, LMFA02000149 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Hydroxy fatty acids, Other Octadecanoids |
| Deep Smiles | CCCCC/C=CCCCCCCCCCCC=O)O)))))))))O |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 261.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (Z)-9-hydroxyoctadec-12-enoic acid |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H34O3 |
| Inchi Key | BNZYDQIAPCVNAT-VURMDHGXSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 15.0 |
| Synonyms | 9-d-hydroxy-cis-12-octadecenoic acid, 9-hydroxy-cis-12-octadecenoic acid (isoricinoleic acid), isoricinoleic acid |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=CC, CC(=O)O, CO |
| Compound Name | 9-Hydroxyoctadec-12-enoic acid, (Z)- |
| Exact Mass | 298.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 298.251 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 298.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H34O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,17,19H,2-5,7,9-16H2,1H3,(H,20,21)/b8-6- |
| Smiles | CCCCC/C=C\CCC(CCCCCCCC(=O)O)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty Acids and Conjugates, Octadecanoids |
- 1. Outgoing r'ship
FOUND_INto/from Brucea Antidysenterica (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Holarrhena Antidysenterica (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Holarrhena Febrifuga (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Holarrhena Floribunda (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Holarrhena Mitis (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Holarrhena Pubescens (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788172361150 - 7. Outgoing r'ship
FOUND_INto/from Semecarpus Kurzii (Plant) Rel Props:Reference:ISBN:9788185042138 - 8. Outgoing r'ship
FOUND_INto/from Solanum Asperolanatum (Plant) Rel Props:Reference:ISBN:9788185042138 - 9. Outgoing r'ship
FOUND_INto/from Wrightia Antidysenterica (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Wrightia Arborea (Plant) Rel Props:Reference:ISBN:9788172361150 - 11. Outgoing r'ship
FOUND_INto/from Wrightia Tinctoria (Plant) Rel Props:Reference:ISBN:9788172361150