CNP0144706.1
CNP0144706.1 · C13H22O4 · View on COCONUT ↗
Identifiers
| COCONUT ID | CNP0144706.1 |
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| InChIKey | QMTCVGUNYZWEJH-CSKARUKUSA-N |
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| InChI | InChI=1S/C13H22O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h8,10H,1-7,9,11H2,(H,14,15)(H,16,17)/b10-8+ |
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| SMILES | O=C(O)/C=C/CCCCCCCCCC(=O)O |
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Properties
| Molecular Formula | C13H22O4 |
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| Molecular Weight | 242.31 |
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| Exact Mass | 242.15181 |
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| Log P (ALogP) | 3.22 |
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| TPSA | 74.60 |
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| H-Bond Donors / Acceptors | 2 / 2 |
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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 | 0.43 |
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| NP-likeness | 1.15 |
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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 | Dicarboxylic acids |
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| Chemical Superclass | |
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| Chemical Class | |
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| Chemical Subclass | |
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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.
