Stearolic acid
PubChem CID: 68167
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| Compound Synonyms | Stearolic acid, 9-Octadecynoic acid, 506-24-1, Octadec-9-ynoic acid, 9-Stearolic acid, Stearolicacid, Octadec-9-insaeure, Stearolsaeure, Steariolic acid, 7M9KFA3WKU, Delta(9)-octadecynoic acid, CHEBI:28801, EINECS 208-030-8, 9-ODYA, 9-ODA, CHEMBL482804, OCTADECANOIC ACID-9-YNE, DTXSID90198647, 9a-18:1, Stearolate, 9-Octadecynoate, 9-Stearolate, Octadec-9-ynoate, MFCD00014386, Octadeca-9-ynoic acid, delta(9)-Octadecynoate, UNII-7M9KFA3WKU, SCHEMBL196385, MEGxp0_001740, ACon1_002039, DTXCID50121138, BDBM50292401, LMFA01030455, AKOS025117038, NCGC00179891-01, PD183458, DB-051803, CS-0453095, NS00043436, C08459, Q27103903 |
|---|---|
| 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 | Hydrocarbons |
| Deep Smiles | CCCCCCCCC#CCCCCCCCC=O)O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 282.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P04035 |
| Iupac Name | octadec-9-ynoic acid |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Target Id | NPT253 |
| Xlogp | 6.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H32O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RGTIBVZDHOMOKC-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.8333333333333334 |
| Logs | -5.179 |
| Rotatable Bond Count | 13.0 |
| Logd | 3.196 |
| Synonyms | octadec-9-ynoic acid, stearolic acid |
| Esol Class | Moderately soluble |
| Functional Groups | CC#CC, CC(=O)O |
| Compound Name | Stearolic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 280.24 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.24 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 280.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.149702399999999 |
| Inchi | InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-8,11-17H2,1H3,(H,19,20) |
| Smiles | CCCCCCCCC#CCCCCCCCC(=O)O |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Paralias (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Linum Album (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Pyrularia Edulis (Plant) Rel Props:Reference:ISBN:9788172362461 - 6. Outgoing r'ship
FOUND_INto/from Sassafras Tzumu (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Scleropyrum Pentandrum (Plant) Rel Props:Reference:ISBN:9788185042145