Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 18:04:27 UTC |
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Update Date | 2022-03-07 02:53:41 UTC |
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HMDB ID | HMDB0033358 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (S)-Neolitsine |
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Description | (E)-2-Tetracosenoic acid, also known as (e)-2-tetracosenoate, belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms (E)-2-Tetracosenoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. |
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Structure | CN1CCC2=CC3=C(OCO3)C3=C2C1CC1=CC2=C(OCO2)C=C31 InChI=1S/C19H17NO4/c1-20-3-2-10-5-16-19(24-9-23-16)18-12-7-15-14(21-8-22-15)6-11(12)4-13(20)17(10)18/h5-7,13H,2-4,8-9H2,1H3 |
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Synonyms | Value | Source |
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(e)-2-Tetracosenoate | Generator | Tetracosenoic acid | HMDB | Tetracosenoic acid, (Z)-isomer | HMDB | Neolitsine | HMDB |
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Chemical Formula | C19H17NO4 |
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Average Molecular Weight | 323.3426 |
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Monoisotopic Molecular Weight | 323.115758037 |
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IUPAC Name | 13-methyl-5,7,19,21-tetraoxa-13-azahexacyclo[10.10.1.0²,¹⁰.0⁴,⁸.0¹⁶,²³.0¹⁸,²²]tricosa-1(23),2,4(8),9,16,18(22)-hexaene |
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Traditional Name | 13-methyl-5,7,19,21-tetraoxa-13-azahexacyclo[10.10.1.0²,¹⁰.0⁴,⁸.0¹⁶,²³.0¹⁸,²²]tricosa-1(23),2,4(8),9,16,18(22)-hexaene |
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CAS Registry Number | 2466-42-4 |
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SMILES | CN1CCC2=CC3=C(OCO3)C3=C2C1CC1=CC2=C(OCO2)C=C31 |
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InChI Identifier | InChI=1S/C19H17NO4/c1-20-3-2-10-5-16-19(24-9-23-16)18-12-7-15-14(21-8-22-15)6-11(12)4-13(20)17(10)18/h5-7,13H,2-4,8-9H2,1H3 |
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InChI Key | GKEOKAJRKHTDOS-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Fatty acids and conjugates |
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Direct Parent | Very long-chain fatty acids |
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Alternative Parents | |
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Substituents | - Very long-chain fatty acid
- Unsaturated fatty acid
- Straight chain fatty acid
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 149 - 150 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - (S)-Neolitsine GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4u-0093000000-0de08ca44a720073b9eb | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (S)-Neolitsine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-Neolitsine 10V, Positive-QTOF | splash10-00di-0029000000-8ec1878d06cc8c9d039a | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-Neolitsine 20V, Positive-QTOF | splash10-00dl-0097000000-c0e0951dc05cf21108b9 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-Neolitsine 40V, Positive-QTOF | splash10-01ot-0090000000-8e527a1f91a7990a4474 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-Neolitsine 10V, Negative-QTOF | splash10-00di-0019000000-7cf609f39fb9a5f45042 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-Neolitsine 20V, Negative-QTOF | splash10-00di-0049000000-dcaf42c980626d7f79d2 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-Neolitsine 40V, Negative-QTOF | splash10-114l-1093000000-bde36cb4f1d86f3919a9 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-Neolitsine 10V, Positive-QTOF | splash10-00di-0009000000-c709cf6936a267877edb | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-Neolitsine 20V, Positive-QTOF | splash10-00dl-0069000000-78e27b89feac7be837aa | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-Neolitsine 40V, Positive-QTOF | splash10-0005-0091000000-24f14a1f6662f113fe70 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-Neolitsine 10V, Negative-QTOF | splash10-00di-0009000000-991a74014b2b59c6013a | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-Neolitsine 20V, Negative-QTOF | splash10-00di-0029000000-2c033395678aa132bd19 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-Neolitsine 40V, Negative-QTOF | splash10-0596-0098000000-4a28e4cb10ac087a239a | 2021-09-22 | Wishart Lab | View Spectrum |
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