Ambrettolic acid
PubChem CID: 5282940
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| Compound Synonyms | Ambrettolic acid, 16-hydroxy-7-hexadecenoic acid, (E)-16-hydroxyhexadec-7-enoic acid, 16-HYDROXYHEXADEC-7-ENOIC ACID, CHEBI:156198, 506-14-9, ambrettolsaure, SCHEMBL580356, MKIFOPBVDBXRTO-DUXPYHPUSA-N, LMFA01050106 |
|---|---|
| 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 | OCCCCCCCC/C=C/CCCCCC=O)O |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 224.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-16-hydroxyhexadec-7-enoic acid |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C16H30O3 |
| Inchi Key | MKIFOPBVDBXRTO-DUXPYHPUSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 14.0 |
| Synonyms | ambrettolic acid, ambrettolic-acid |
| Esol Class | Soluble |
| Functional Groups | C/C=C/C, CC(=O)O, CO |
| Compound Name | Ambrettolic acid |
| Exact Mass | 270.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 270.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 270.41 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H30O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h2,4,17H,1,3,5-15H2,(H,18,19)/b4-2+ |
| Smiles | C(CCCCO)CCC/C=C/CCCCCC(=O)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty Acids and Conjugates |
- 1. Outgoing r'ship
FOUND_INto/from Abelmoschus Moschatus (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Clinopodium Umbrosum (Plant) Rel Props:Reference:ISBN:9770972795006