methyl 8-[(5~{R})-5-hydroxy-4-oxo-5-[(~{Z})-pent-2-enyl]cyclopenten-1-yl]octanoate
CNP0110296.1 · C19H30O4 · View on COCONUT ↗
Identifiers
| IUPAC Name | methyl 8-[(5~{R})-5-hydroxy-4-oxo-5-[(~{Z})-pent-2-enyl]cyclopenten-1-yl]octanoate |
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| COCONUT ID | CNP0110296.1 |
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| InChIKey | XLLPFFSFQQPASS-KZIVNFMESA-N |
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| InChI | InChI=1S/C19H30O4/c1-3-4-10-15-19(22)16(13-14-17(19)20)11-8-6-5-7-9-12-18(21)23-2/h4,10,13,22H,3,5-9,11-12,14-15H2,1-2H3/b10-4-/t19-/m1/s1 |
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| SMILES | CC/C=C\C[C@]1(O)C(=O)CC=C1CCCCCCCC(=O)OC |
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Properties
| Molecular Formula | C19H30O4 |
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| Molecular Weight | 322.45 |
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| Exact Mass | 322.21441 |
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| Log P (ALogP) | 3.88 |
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| TPSA | 63.60 |
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| H-Bond Donors / Acceptors | 1 / 4 |
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| Rotatable Bonds | 11 |
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| Lipinski's Rule of 5 Violations | 0 |
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| QED Drug-likeness | 0.36 |
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| NP-likeness | 1.47 |
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Classification
| NP Pathway | Fatty acids |
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| NP Superclass | |
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| NP Class | |
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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.
