1-Heptacosanol
PubChem CID: 74822
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| Compound Synonyms | 1-Heptacosanol, 2004-39-9, Heptacosanol, heptacosan-1-ol, Heptacosanol (VAN), n-heptacosanol, UNII-VO02AJN4KP, VO02AJN4KP, EINECS 217-906-9, MFCD00057822, NSC 53829, NSC-53829, CHEBI:133981, DTXSID20173861, 1-Heptacosanol (8CI), 1-Heptacosanol, >=98%, SCHEMBL15346, 1-Heptacosanol (8CI)(9CI), DTXCID0096352, HY-N8574, NSC53829, LMFA05000456, AKOS040760882, CS-0148639, NS00026507, G87019, Q4545780 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Fatty alcohols |
| Deep Smiles | CCCCCCCCCCCCCCCCCCCCCCCCCCCO |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Fatty acyls |
| Description | 1-heptacosanol is a member of the class of compounds known as fatty alcohols. Fatty alcohols are aliphatic alcohols consisting of a chain of a least six carbon atoms. Thus, 1-heptacosanol is considered to be a fatty alcohol lipid molecule. 1-heptacosanol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 1-heptacosanol can be found in black elderberry, brussel sprouts, and common grape, which makes 1-heptacosanol a potential biomarker for the consumption of these food products. |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 251.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | heptacosan-1-ol |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 13.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H56O |
| Prediction Swissadme | 0.0 |
| Inchi Key | ULCZGKYHRYJXAU-UHFFFAOYSA-N |
| Silicos It Class | Insoluble |
| Fcsp3 | 1.0 |
| Logs | -7.401 |
| Rotatable Bond Count | 25.0 |
| Logd | 4.515 |
| Synonyms | 1-Heptacosanol, 1-Heptacosanol (8CI)(9CI), Heptacosanol, Heptacosanol (van), 1-heptacosanol, heptacosan-1-ol, heptacosanol |
| Esol Class | Poorly soluble |
| Functional Groups | CO |
| Compound Name | 1-Heptacosanol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 396.433 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.433 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 396.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -8.883912800000001 |
| Inchi | InChI=1S/C27H56O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28/h28H,2-27H2,1H3 |
| Smiles | CCCCCCCCCCCCCCCCCCCCCCCCCCCO |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Caulerpa Peltata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Changium Smyrnioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Citrullus Colocynthis (Plant) Rel Props:Reference:ISBN:9788172361792 - 5. Outgoing r'ship
FOUND_INto/from Desmodium Laxiflorum (Plant) Rel Props:Reference:ISBN:9770972795006 - 6. Outgoing r'ship
FOUND_INto/from Dracaena Cochinchinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Eclipta Prostrata (Plant) Rel Props:Reference:ISBN:9788172361792 - 8. Outgoing r'ship
FOUND_INto/from Euphorbia Granulata (Plant) Rel Props:Source_db:npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Millettia Peguensis (Plant) Rel Props:Reference:ISBN:9788172362461 - 10. Outgoing r'ship
FOUND_INto/from Oenothera Biennis (Plant) Rel Props:Source_db:npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Saccharum Officinarum (Plant) Rel Props:Reference:ISBN:9788172362140 - 13. Outgoing r'ship
FOUND_INto/from Sambucus Nigra (Plant) Rel Props:Source_db:fooddb_chem_all - 14. Outgoing r'ship
FOUND_INto/from Saussurea Involucrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Siegesbeckia Orientalis (Plant) Rel Props:Source_db:npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Solanum Lycopersicum (Plant) Rel Props:Source_db:npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Taxus Baccata (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172363093 - 18. Outgoing r'ship
FOUND_INto/from Tinospora Sinensis (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788172363130 - 19. Outgoing r'ship
FOUND_INto/from Triadica Sebifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Trichosanthes Rosthornii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:fooddb_chem_all - 22. Outgoing r'ship
FOUND_INto/from Xanthium Strumarium (Plant) Rel Props:Reference:ISBN:9788172361792; ISBN:9788185042084