| 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 21:01:02 UTC |
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| Update Date | 2022-03-07 02:54:43 UTC |
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| HMDB ID | HMDB0035963 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | (10Z,14E,16E)-10,14,16-Octadecatrien-12-ynoic acid |
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| Description | (10Z,14E,16E)-10,14,16-Octadecatrien-12-ynoic acid belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Based on a literature review a small amount of articles have been published on (10Z,14E,16E)-10,14,16-Octadecatrien-12-ynoic acid. |
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| Structure | C\C=C\C=C\C#C\C=C/CCCCCCCCC(O)=O InChI=1S/C18H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-5,8-9H,10-17H2,1H3,(H,19,20)/b3-2+,5-4+,9-8- |
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| Synonyms | | Value | Source |
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| (10Z,14E,16E)-10,14,16-Octadecatrien-12-ynoate | Generator |
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| Chemical Formula | C18H26O2 |
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| Average Molecular Weight | 274.3978 |
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| Monoisotopic Molecular Weight | 274.193280076 |
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| IUPAC Name | (10Z,14E,16E)-octadeca-10,14,16-trien-12-ynoic acid |
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| Traditional Name | (10Z,14E,16E)-octadeca-10,14,16-trien-12-ynoic acid |
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| CAS Registry Number | Not Available |
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| SMILES | C\C=C\C=C\C#C\C=C/CCCCCCCCC(O)=O |
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| InChI Identifier | InChI=1S/C18H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-5,8-9H,10-17H2,1H3,(H,19,20)/b3-2+,5-4+,9-8- |
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| InChI Key | KDVOULUCGQGVQH-IUDSIRJBSA-N |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 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 | Long-chain fatty acids |
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| Alternative Parents | |
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| Substituents | - 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 | |
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| Role | |
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| Physical Properties |
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| State | Not Available |
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| Experimental Molecular Properties | | Property | Value | Reference |
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| Melting Point | Not Available | 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 Retention Times Underivatized| Chromatographic Method | Retention Time | Reference |
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| Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. | 8.73 minutes | 32390414 | | Predicted by Siyang on May 30, 2022 | 22.8977 minutes | 33406817 | | Predicted by Siyang using ReTip algorithm on June 8, 2022 | 1.74 minutes | 32390414 | | Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid | 3043.9 seconds | 40023050 | | Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid | 630.1 seconds | 40023050 | | Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid | 241.8 seconds | 40023050 | | Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid | 418.1 seconds | 40023050 | | RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid | 570.3 seconds | 40023050 | | Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid | 982.1 seconds | 40023050 | | BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid | 695.8 seconds | 40023050 | | HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate) | 79.2 seconds | 40023050 | | UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid | 2098.7 seconds | 40023050 | | BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid | 674.7 seconds | 40023050 | | UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid | 1646.7 seconds | 40023050 | | SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid | 808.1 seconds | 40023050 | | RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid | 511.8 seconds | 40023050 | | MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate | 594.9 seconds | 40023050 | | KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA | 564.9 seconds | 40023050 | | Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water | 8.3 seconds | 40023050 |
Predicted Kovats Retention IndicesUnderivatized| Metabolite | SMILES | Kovats RI Value | Column Type | Reference |
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| (10Z,14E,16E)-10,14,16-Octadecatrien-12-ynoic acid | C\C=C\C=C\C#C\C=C/CCCCCCCCC(O)=O | 3623.0 | Standard polar | 33892256 | | (10Z,14E,16E)-10,14,16-Octadecatrien-12-ynoic acid | C\C=C\C=C\C#C\C=C/CCCCCCCCC(O)=O | 2306.5 | Standard non polar | 33892256 | | (10Z,14E,16E)-10,14,16-Octadecatrien-12-ynoic acid | C\C=C\C=C\C#C\C=C/CCCCCCCCC(O)=O | 2389.1 | Semi standard non polar | 33892256 |
Derivatized| Derivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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| (10Z,14E,16E)-10,14,16-Octadecatrien-12-ynoic acid,1TMS,isomer #1 | C/C=C/C=C/C#C/C=C\CCCCCCCCC(=O)O[Si](C)(C)C | 2424.2 | Semi standard non polar | 33892256 | | (10Z,14E,16E)-10,14,16-Octadecatrien-12-ynoic acid,1TBDMS,isomer #1 | C/C=C/C=C/C#C/C=C\CCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C | 2641.3 | Semi standard non polar | 33892256 |
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| GC-MS Spectra| Spectrum Type | Description | Splash Key | Deposition Date | Source | View |
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| Predicted GC-MS | Predicted GC-MS Spectrum - (10Z,14E,16E)-10,14,16-Octadecatrien-12-ynoic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-000y-4930000000-230cb2b92f8f41524229 | 2017-09-01 | Wishart Lab | View Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - (10Z,14E,16E)-10,14,16-Octadecatrien-12-ynoic acid GC-MS (1 TMS) - 70eV, Positive | splash10-00c9-7931000000-744ae6f81a0b3d3b21e1 | 2017-10-06 | Wishart Lab | View Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - (10Z,14E,16E)-10,14,16-Octadecatrien-12-ynoic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS Spectra| Spectrum Type | Description | Splash Key | Deposition Date | Source | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (10Z,14E,16E)-10,14,16-Octadecatrien-12-ynoic acid 10V, Positive-QTOF | splash10-056r-0090000000-1b3f918daf26af20b645 | 2016-08-02 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (10Z,14E,16E)-10,14,16-Octadecatrien-12-ynoic acid 20V, Positive-QTOF | splash10-0fvi-4590000000-9416871068921e56ef68 | 2016-08-02 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (10Z,14E,16E)-10,14,16-Octadecatrien-12-ynoic acid 40V, Positive-QTOF | splash10-0i0c-9830000000-08afd55fb3e94804d67f | 2016-08-02 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (10Z,14E,16E)-10,14,16-Octadecatrien-12-ynoic acid 10V, Negative-QTOF | splash10-00di-0090000000-63e0f0219faa67ca5f24 | 2016-08-03 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (10Z,14E,16E)-10,14,16-Octadecatrien-12-ynoic acid 20V, Negative-QTOF | splash10-00fr-1090000000-41d99d6c5c1145e8a6f8 | 2016-08-03 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (10Z,14E,16E)-10,14,16-Octadecatrien-12-ynoic acid 40V, Negative-QTOF | splash10-0a4i-9230000000-b5931d3754c05e28a38b | 2016-08-03 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (10Z,14E,16E)-10,14,16-Octadecatrien-12-ynoic acid 10V, Positive-QTOF | splash10-056r-2790000000-e277706e7fc640cde790 | 2021-09-21 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (10Z,14E,16E)-10,14,16-Octadecatrien-12-ynoic acid 20V, Positive-QTOF | splash10-00or-9800000000-77431ab2b52bc0fb3713 | 2021-09-21 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (10Z,14E,16E)-10,14,16-Octadecatrien-12-ynoic acid 40V, Positive-QTOF | splash10-004i-9300000000-afe9c52e566bd4bd02a0 | 2021-09-21 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (10Z,14E,16E)-10,14,16-Octadecatrien-12-ynoic acid 10V, Negative-QTOF | splash10-00di-0090000000-05bbd78b08d3618f1f12 | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (10Z,14E,16E)-10,14,16-Octadecatrien-12-ynoic acid 20V, Negative-QTOF | splash10-05fr-1090000000-2a9a545be9fcfaf223f6 | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (10Z,14E,16E)-10,14,16-Octadecatrien-12-ynoic acid 40V, Negative-QTOF | splash10-06r6-8910000000-4ec2f4b7c074075d43aa | 2021-09-25 | Wishart Lab | View Spectrum |
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