Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2017-03-23 04:37:18 UTC |
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Update Date | 2022-03-07 03:17:56 UTC |
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HMDB ID | HMDB0062594 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Methyl Arachidonate |
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Description | Methyl Arachidonate, also known as Arachidonate methyl ester or (5Z,8Z,11Z,14Z)-Icosatetraenoate methyl ester, is classified as a member of the Fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group. Methyl Arachidonate is considered to be practically insoluble (in water) and basic. Methyl Arachidonate can be synthesized from arachidonic acid. Methyl Arachidonate can be synthesized into 12(R)-HPETE methyl ester and 12(S)-HPETE methyl ester |
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Structure | [H]C(CCCCC)=C([H])CC([H])=C([H])CC([H])=C([H])C\C([H])=C(\[H])CCCC(=O)OC InChI=1S/C21H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h7-8,10-11,13-14,16-17H,3-6,9,12,15,18-20H2,1-2H3/b8-7-,11-10-,14-13?,17-16- |
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Synonyms | Value | Source |
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Methyl (5Z)-icosa-5,8,11,14-tetraenoic acid | Generator | Methyl arachidonic acid | Generator | (5Z,8Z,11Z,14Z)-Icosatetraenoate methyl ester | HMDB | (5Z,8Z,11Z,14Z)-Icosatetraenoic acid methyl ester | HMDB | 1-O-Methyl (5Z,8Z,11Z,14Z)-eicosatetraenoate | HMDB | 1-O-Methyl (5Z,8Z,11Z,14Z)-eicosatetraenoic acid | HMDB | Arachidonate methyl ester | HMDB | Arachidonic acid methyl ester | HMDB | Methyl all-cis-5,8,11,14-eicosatetraenoate | HMDB | Methyl all-cis-5,8,11,14-eicosatetraenoic acid | HMDB |
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Chemical Formula | C21H34O2 |
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Average Molecular Weight | 318.501 |
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Monoisotopic Molecular Weight | 318.255880335 |
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IUPAC Name | methyl (5Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate |
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Traditional Name | methyl (5Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate |
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CAS Registry Number | 2566-89-4 |
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SMILES | [H]C(CCCCC)=C([H])CC([H])=C([H])CC([H])=C([H])C\C([H])=C(\[H])CCCC(=O)OC |
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InChI Identifier | InChI=1S/C21H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h7-8,10-11,13-14,16-17H,3-6,9,12,15,18-20H2,1-2H3/b8-7-,11-10-,14-13?,17-16- |
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InChI Key | OFIDNKMQBYGNIW-HQLLQHLWSA-N |
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Chemical Taxonomy |
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Classification | Not classified |
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Ontology |
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Physiological effect | Not Available |
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Disposition | Not Available |
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Process | Not Available |
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Role | Not Available |
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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 | 3.8e-05 g/l | ALOGPS | LogP | 6.85 | ALOGPS |
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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 - Methyl Arachidonate GC-MS (Non-derivatized) - 70eV, Positive | splash10-0040-3390000000-c7a734dd282b7115ef04 | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Methyl Arachidonate 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 - Methyl Arachidonate 10V, Positive-QTOF | splash10-014r-0196000000-586920c04346014ffa56 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl Arachidonate 20V, Positive-QTOF | splash10-0l0b-3792000000-a9248ce1124a68905e1f | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl Arachidonate 40V, Positive-QTOF | splash10-052g-6980000000-b80a431d167d1c9b67e5 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl Arachidonate 10V, Negative-QTOF | splash10-014i-0049000000-57a19f17165ba006cb18 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl Arachidonate 20V, Negative-QTOF | splash10-014r-2096000000-ba1d24e406f5e25574ff | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl Arachidonate 40V, Negative-QTOF | splash10-052f-9160000000-7620a9e7646d5dad03d9 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl Arachidonate 10V, Positive-QTOF | splash10-014i-2869000000-9eff983d430dd6122d78 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl Arachidonate 20V, Positive-QTOF | splash10-001i-6932000000-074b150de5f98f693cda | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl Arachidonate 40V, Positive-QTOF | splash10-00lu-9500000000-07da7f92150d79c22d77 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl Arachidonate 10V, Negative-QTOF | splash10-00kr-0097000000-15e703c3959e9936a43c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl Arachidonate 20V, Negative-QTOF | splash10-014r-3079000000-83d47d9e187d343fa379 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl Arachidonate 40V, Negative-QTOF | splash10-0abc-9421000000-0b9640af877e7fe28d29 | 2021-09-22 | Wishart Lab | View Spectrum |
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