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 23:20:57 UTC |
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Update Date | 2022-03-07 02:55:37 UTC |
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HMDB ID | HMDB0038064 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 1,28-Dicaffeoyloctacosanediol |
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Description | 1,28-Dicaffeoyloctacosanediol belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. 1,28-Dicaffeoyloctacosanediol has been detected, but not quantified in, a few different foods, such as breakfast cereal, cereals and cereal products, and oats (Avena sativa). This could make 1,28-dicaffeoyloctacosanediol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1,28-Dicaffeoyloctacosanediol. |
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Structure | OC1=C(O)C=C(\C=C\C(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)\C=C\C2=CC(O)=C(O)C=C2)C=C1 InChI=1S/C46H70O8/c47-41-31-27-39(37-43(41)49)29-33-45(51)53-35-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-36-54-46(52)34-30-40-28-32-42(48)44(50)38-40/h27-34,37-38,47-50H,1-26,35-36H2/b33-29+,34-30+ |
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Synonyms | Value | Source |
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28-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}octacosyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid | HMDB |
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Chemical Formula | C46H70O8 |
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Average Molecular Weight | 751.0432 |
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Monoisotopic Molecular Weight | 750.507069216 |
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IUPAC Name | 28-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}octacosyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
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Traditional Name | 28-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}octacosyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | OC1=C(O)C=C(\C=C\C(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)\C=C\C2=CC(O)=C(O)C=C2)C=C1 |
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InChI Identifier | InChI=1S/C46H70O8/c47-41-31-27-39(37-43(41)49)29-33-45(51)53-35-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-36-54-46(52)34-30-40-28-32-42(48)44(50)38-40/h27-34,37-38,47-50H,1-26,35-36H2/b33-29+,34-30+ |
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InChI Key | IXOGPOOZKLHKNF-BNRZXNFUSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Cinnamic acids and derivatives |
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Sub Class | Hydroxycinnamic acids and derivatives |
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Direct Parent | Coumaric acids and derivatives |
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Alternative Parents | |
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Substituents | - Coumaric acid or derivatives
- Fatty alcohol ester
- Cinnamic acid ester
- Catechol
- Styrene
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Fatty acid ester
- Phenol
- Dicarboxylic acid or derivatives
- Monocyclic benzene moiety
- Benzenoid
- Fatty acyl
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Carboxylic acid ester
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Organic oxygen compound
- Carbonyl group
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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 | 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 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 - 1,28-Dicaffeoyloctacosanediol GC-MS (Non-derivatized) - 70eV, Positive | splash10-03ki-0963020000-56de16e8d81ec940118d | 2017-11-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,28-Dicaffeoyloctacosanediol GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,28-Dicaffeoyloctacosanediol GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,28-Dicaffeoyloctacosanediol GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,28-Dicaffeoyloctacosanediol GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,28-Dicaffeoyloctacosanediol GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,28-Dicaffeoyloctacosanediol GC-MS (TMS_2_4) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,28-Dicaffeoyloctacosanediol GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,28-Dicaffeoyloctacosanediol GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-10-18 | 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 - 1,28-Dicaffeoyloctacosanediol 10V, Positive-QTOF | splash10-0udi-0600030900-1289e9ce791d1dcb5401 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,28-Dicaffeoyloctacosanediol 20V, Positive-QTOF | splash10-03kc-0912141100-4ac63988962c6439be2a | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,28-Dicaffeoyloctacosanediol 40V, Positive-QTOF | splash10-05g3-0956850000-c34d399c3045d7ead0b8 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,28-Dicaffeoyloctacosanediol 10V, Negative-QTOF | splash10-01ot-0900020800-dcc956e664338f122a5d | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,28-Dicaffeoyloctacosanediol 20V, Negative-QTOF | splash10-01t9-0900000100-b9162dca63ba5447c9fd | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,28-Dicaffeoyloctacosanediol 40V, Negative-QTOF | splash10-03fr-0900000000-93c337885e2d222bdbb7 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,28-Dicaffeoyloctacosanediol 10V, Positive-QTOF | splash10-03di-0900000500-467e223c1da7de92219c | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,28-Dicaffeoyloctacosanediol 20V, Positive-QTOF | splash10-02u0-0700195800-c7a022b5bade9f2fc12f | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,28-Dicaffeoyloctacosanediol 40V, Positive-QTOF | splash10-03y1-0900210000-e56d010893de1e4ec169 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,28-Dicaffeoyloctacosanediol 10V, Negative-QTOF | splash10-000j-0900000600-0679d185430c5bd39776 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,28-Dicaffeoyloctacosanediol 20V, Negative-QTOF | splash10-000i-0900000000-805cce70a47de8094ba0 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,28-Dicaffeoyloctacosanediol 40V, Negative-QTOF | splash10-000i-0900000000-d833692cf9f2852fb2bd | 2021-09-25 | Wishart Lab | View Spectrum |
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