16-Methylheptadecanoic Acid
PubChem CID: 21859
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| Compound Synonyms | ISOSTEARIC ACID, Isooctadecanoic acid, 16-METHYLHEPTADECANOIC ACID, 2724-58-5, 30399-84-9, Heptadecanoic acid, 16-methyl-, Prisorine 3509, (+)-Isostearic acid, LZM5XA0ILL, UNII-LZM5XA0ILL, 16-methyl margaric acid, EINECS 220-336-3, 16-methyl-heptadecanoic acid, CHEBI:84896, 16-methylmargaric acid, EMERSOL 873, DTXSID1040790, MFCD00044082, DSSTox_CID_7963, DSSTox_RID_78624, DSSTox_GSID_27963, SCHEMBL15489, DTXCID507963, CHEMBL1865303, DTXSID2027963, 16-METHYLHEPTADECANOICACID, Tox21_302276, LMFA01020014, AKOS027320244, HY-W127433, NCGC00164392-01, NCGC00164392-02, NCGC00255115-01, AS-57253, Isostearic acid, >=97% (capillary GC), CAS-30399-84-9, DB-254969, DB-255062, CS-0185665, NS00002544, C20356, D92986, Q27158161, 220-336-3 |
|---|---|
| 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 | Branched fatty acids |
| Deep Smiles | CCCCCCCCCCCCCCCCC=O)O))))))))))))))))C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Fatty acyls |
| Description | Found in meats, liver and fats |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 211.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P03372, P10275, Q07869, P29373, n.a., Q03181, P04792, P19838, P05412 |
| Iupac Name | 16-methylheptadecanoic acid |
| Class | Fatty Acyls |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acids and conjugates |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H36O2 |
| Inchi Key | XDOFQFKRPWOURC-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 15.0 |
| State | Solid |
| Synonyms | 16-methyl margaric acid, 16-Methyl-heptadecanoic acid, 2-Methylheptadecanoic acid, Heptadecanoic acid, 16-methyl-, Heptadecanoic acid, 2-methyl-, Isooctadecanoic acid, Isostearate, Isostearic acid, Lambda-isostearic acid, (+)-Isostearic acid, 16-Methylmargaric acid, (+)-Isostearate, 16-Methylmargarate, Isooctadecanoate, 16-Methylheptadecanoate, 2-Methyl-heptadecanoic acid, 16-Methyl margaric acid, 16-methylheptadecanoic acid, isostearic acid, stearic acid, iso |
| Substituent Name | Long-chain fatty acid, Methyl-branched fatty acid, Branched fatty acid, Monocarboxylic acid or derivatives, Carboxylic acid, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic acyclic compound |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)O |
| Compound Name | 16-Methylheptadecanoic Acid |
| Kingdom | Organic compounds |
| Exact Mass | 284.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 284.272 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 284.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H36O2/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20/h17H,3-16H2,1-2H3,(H,19,20) |
| Smiles | CC(C)CCCCCCCCCCCCCCC(=O)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Long-chain fatty acids |
| Np Classifier Superclass | Fatty Acids and Conjugates |
- 1. Outgoing r'ship
FOUND_INto/from Anacardium Occidentale (Plant) Rel Props:Reference:ISBN:9780896038776 - 2. Outgoing r'ship
FOUND_INto/from Aristolochia Grandiflora (Plant) Rel Props:Reference:ISBN:9788185042145 - 3. Outgoing r'ship
FOUND_INto/from Cassia Javanica (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042138 - 4. Outgoing r'ship
FOUND_INto/from Senna Obtusifolia (Plant) Rel Props:Reference:ISBN:9788185042114 - 5. Outgoing r'ship
FOUND_INto/from Senna Tora (Plant) Rel Props:Reference:ISBN:9788171360536