Methyl sterculate
CNP0191197.0 · C20H36O2 · View on COCONUT ↗
Identifiers
| Name | Methyl sterculate |
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| IUPAC Name | methyl 8-(2-octylcyclopropen-1-yl)octanoate |
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| COCONUT ID | CNP0191197.0 |
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| CAS | 3220-60-8 |
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| InChIKey | CMRNMZJAUFXOQF-UHFFFAOYSA-N |
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| InChI | InChI=1S/C20H36O2/c1-3-4-5-6-8-11-14-18-17-19(18)15-12-9-7-10-13-16-20(21)22-2/h3-17H2,1-2H3 |
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| SMILES | CCCCCCCCC1=C(CCCCCCCC(=O)OC)C1 |
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Properties
| Molecular Formula | C20H36O2 |
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| Molecular Weight | 308.51 |
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| Exact Mass | 308.27153 |
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| Log P (ALogP) | 6.34 |
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| TPSA | 26.30 |
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| H-Bond Donors / Acceptors | 0 / 2 |
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| Rotatable Bonds | 15 |
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| Lipinski's Rule of 5 Violations | 1 |
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| QED Drug-likeness | 0.20 |
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| NP-likeness | 0.60 |
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Classification
| NP Pathway | Fatty acids |
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| NP Superclass | Fatty Acids and Conjugates |
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| NP Class | Carbocyclic fatty acids |
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| Chemical Superclass | Lipids and lipid-like molecules |
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| Chemical Class | Fatty Acyls |
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| Chemical Subclass | Fatty acid esters |
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Reported in GR-MAPs Plants
Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.
