18-Hydroxyoctadecanoic acid
PubChem CID: 5282915
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| Compound Synonyms | 18-hydroxyoctadecanoic acid, 3155-42-8, Octadecanoic acid, 18-hydroxy-, 18-hydroxyoctadecanoicacid, 18-hydroxystearic acid, 18-hydroxy stearic acid, CCR5P6ICT2, 18-hydroxy-octadecanoic acid, Monohydroxystearic acid, 18-, MFCD30185943, omega-hydroxystearic acid, UNII-CCR5P6ICT2, SCHEMBL16113, omega-hydroxyoctadecanoic acid, Octadecanoic acid,18-ahydroxy-, CHEBI:79182, LMFA02000136, AKOS027430389, HY-W105739, BS-16504, DS-021358, CS-0158381, D83465, Q27148249 |
|---|---|
| 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 |
| Deep Smiles | OCCCCCCCCCCCCCCCCCC=O)O |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Fatty acyls |
| Description | 18-hydroxyoctadecanoic acid, also known as omega-hydroxystearic acid or 18-hydroxystearate, is a member of the class of compounds known as long-chain fatty acids. Long-chain fatty acids are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Thus, 18-hydroxyoctadecanoic acid is considered to be an octadecanoid lipid molecule. 18-hydroxyoctadecanoic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). 18-hydroxyoctadecanoic acid can be found in gooseberry and potato, which makes 18-hydroxyoctadecanoic acid a potential biomarker for the consumption of these food products. |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 217.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 18-hydroxyoctadecanoic acid |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H36O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VLHZUYUOEGBBJB-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.9444444444444444 |
| Logs | -3.871 |
| Rotatable Bond Count | 17.0 |
| Logd | 2.688 |
| Synonyms | 18-hydroxy stearic acid, 18-hydroxy-octadecanoic-acid, 18-hydroxy-octadecenoic-acid, 18-hydroxyoctadecanoic acid |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)O, CO |
| Compound Name | 18-Hydroxyoctadecanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 300.266 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.266 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 300.5 |
| 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 | -4.776794600000001 |
| Inchi | InChI=1S/C18H36O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h19H,1-17H2,(H,20,21) |
| Smiles | C(CCCCCCCCC(=O)O)CCCCCCCCO |
| Nring | 0.0 |
| 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 Aglaia Gigantea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Andropogon Nardus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Clibadium Pentaneuron (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Croton Californicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Croton Sparsiflorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Culcitium Canescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Dendrobium Rotundatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Eriostemon Fitzgeraldii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Espeletia Marcana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Mallotus Philippensis (Plant) Rel Props:Reference:ISBN:9788172360818 - 11. Outgoing r'ship
FOUND_INto/from Malva Crispa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Neoalsomitra Integrifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Nolina Erumpens (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Petasites Niveus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Picrorhiza Kurrooa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Piptolepis Leptospermoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Pseudotsuga Menziesii (Plant) Rel Props:Reference:ISBN:9788172362461 - 18. Outgoing r'ship
FOUND_INto/from Ratibida Latipalearis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Solanum Toxicarium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Source_db:fooddb_chem_all - 21. Outgoing r'ship
FOUND_INto/from Toxicodendron Succedaneum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Weddellina Squamulosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all