5-(1-Hydroxytridecyl)oxolan-2-one
PubChem CID: 10016749
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| Compound Synonyms | Muricatacin, 5-(1-hydroxytridecyl)oxolan-2-one, LMFA05000682 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC1 |
| Np Classifier Class | Acetogenins |
| Deep Smiles | CCCCCCCCCCCCCCCCC=O)O5)))))O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Fatty acyls |
| Description | Constituent of Annona muricata (soursop). Muricatacin is found in fruits. |
| Scaffold Graph Node Level | OC1CCCO1 |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 253.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-(1-hydroxytridecyl)oxolan-2-one |
| Class | Fatty Acyls |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.8 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty alcohols |
| Gsk 4 400 Rule | False |
| Molecular Formula | C17H32O3 |
| Scaffold Graph Node Bond Level | O=C1CCCO1 |
| Inchi Key | VFLQJBVJJLGBKM-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 12.0 |
| State | Solid |
| Synonyms | (+)-5-Epi-muricatacin, muricatacin |
| Esol Class | Moderately soluble |
| Functional Groups | CO, COC(C)=O |
| Compound Name | 5-(1-Hydroxytridecyl)oxolan-2-one |
| Kingdom | Organic compounds |
| Exact Mass | 284.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 284.235 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 284.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-15(18)16-13-14-17(19)20-16/h15-16,18H,2-14H2,1H3 |
| Smiles | CCCCCCCCCCCCC(C1CCC(=O)O1)O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Long-chain fatty alcohols |
| Np Classifier Superclass | Linear polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Annona Muricata (Plant) Rel Props:Reference:ISBN:9788185042145