Hentriacontanoic acid
PubChem CID: 37982
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| Compound Synonyms | HENTRIACONTANOIC ACID, 38232-01-8, B8P9L2CU4E, C31:0, DTXSID40191623, Hentriacontylic acid, Henatriacontylic acid, HENTRIACONTANOICACID, UNII-B8P9L2CU4E, Hentriacontanoic acid, >=99%, SCHEMBL1803770, DTXCID80114114, CHEBI:165441, ONLMUMPTRGEPCH-UHFFFAOYSA-N, LMFA01010031, FA 31:0, HY-134658, CS-0146853, NS00124114, Q2823265, 95DAEF70-82C4-458D-A99A-B46BFF108A3B |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Hydroxy fatty acids, Unsaturated fatty acids |
| Deep Smiles | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O)O |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Fatty acyls |
| Description | Melissic acid, also known as melissate, is a member of the class of compounds known as very long-chain fatty acids. Very long-chain fatty acids are fatty acids with an aliphatic tail that contains at least 22 carbon atoms. Thus, melissic acid is considered to be a fatty acid lipid molecule. Melissic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Melissic acid can be found in dandelion and orange mint, which makes melissic acid a potential biomarker for the consumption of these food products. Melissic acid (or triacontanoic acid) is a saturated fatty acid . |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 366.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | hentriacontanoic acid |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 14.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H62O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ONLMUMPTRGEPCH-UHFFFAOYSA-N |
| Silicos It Class | Insoluble |
| Fcsp3 | 0.967741935483871 |
| Logs | -7.266 |
| Rotatable Bond Count | 29.0 |
| Logd | 4.242 |
| Synonyms | Hentriacontanoic acid, Hentriacontic acid, hentriacontanoic acid |
| Esol Class | Insoluble |
| Functional Groups | CC(=O)O |
| Compound Name | Hentriacontanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 466.475 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 466.475 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 466.8 |
| 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 | -11.322527400000004 |
| Inchi | InChI=1S/C31H62O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31(32)33/h2-30H2,1H3,(H,32,33) |
| Smiles | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Fatty Acids and Conjugates |
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