Jalapinolic acid
PubChem CID: 3013895
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| Compound Synonyms | Jalapinolic acid, 11-Hydroxyhexadecanoic acid, 502-75-0, Hexadecanoic acid, 11-hydroxy-, Jalapinoic acid, Builic acid, 11-hydroxy palmitic acid, 11-hydroxy-hexadecanoic acid, jalapinolsaure, SCHEMBL316792, DTXSID60964533, CHEBI:196262, YNQGVRJFSHTULP-UHFFFAOYSA-N, LMFA01050049, AKOS040752149, TS-08737, HY-116825, CS-0066610 |
|---|---|
| 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 | CCCCCCCCCCCCCCCC=O)O)))))))))))O |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 204.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 11-hydroxyhexadecanoic acid |
| Class | Fatty Acyls |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acids and conjugates |
| Gsk 4 400 Rule | False |
| Molecular Formula | C16H32O3 |
| Inchi Key | YNQGVRJFSHTULP-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 14.0 |
| Synonyms | 11-Hydroxy palmitate, 16:0(11-OH), 11-hydroxypalmitic acid, 11-hydroxyhexadecanoic acid, 11-Hydroxyhexadecanoate, 11-hydroxy hexadecanoic acid, 11-hydroxy-hexadecanoic acid, 11-hydroxyhexadecanoic acid, jalapinolic acid |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O, CO |
| Compound Name | Jalapinolic acid |
| Kingdom | Organic compounds |
| Exact Mass | 272.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 272.235 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 272.42 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H32O3/c1-2-3-9-12-15(17)13-10-7-5-4-6-8-11-14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19) |
| Smiles | CCCCCC(CCCCCCCCCC(=O)O)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Long-chain fatty acids |
| Np Classifier Superclass | Fatty Acids and Conjugates |
- 1. Outgoing r'ship
FOUND_INto/from Ipomoea Batatas (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/18981615 - 2. Outgoing r'ship
FOUND_INto/from Ipomoea Muricata (Plant) Rel Props:Reference:ISBN:9788185042053 - 3. Outgoing r'ship
FOUND_INto/from Ipomoea Quamoclit (Plant) Rel Props:Reference:ISBN:9788185042114 - 4. Outgoing r'ship
FOUND_INto/from Ipomoea Turbinata (Plant) Rel Props:Reference:ISBN:9788185042053 - 5. Outgoing r'ship
FOUND_INto/from Operculina Turpethum (Plant) Rel Props:Reference:ISBN:9788172361150 - 6. Outgoing r'ship
FOUND_INto/from Stellaria Media (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279