Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 00:02:59 UTC |
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Update Date | 2022-03-07 02:55:53 UTC |
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HMDB ID | HMDB0038713 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Erythrinasinate A |
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Description | Erythrinasinate A 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. Erythrinasinate A has been detected, but not quantified in, green vegetables. This could make erythrinasinate a a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Erythrinasinate A. |
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Structure | CCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)\C=C\C1=CC(O)=C(OC)C=C1 InChI=1S/C38H66O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-33-42-38(40)32-30-35-29-31-37(41-2)36(39)34-35/h29-32,34,39H,3-28,33H2,1-2H3/b32-30+ |
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Synonyms | Value | Source |
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Erythrinasinic acid a | Generator | Erythrinasinate | HMDB | Erythrinassinate a | HMDB | Octacosyl (e)-isoferulate | HMDB | Octacosyl (2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid | Generator |
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Chemical Formula | C38H66O4 |
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Average Molecular Weight | 586.9282 |
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Monoisotopic Molecular Weight | 586.4961106 |
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IUPAC Name | octacosyl (2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate |
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Traditional Name | octacosyl (2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate |
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CAS Registry Number | 102607-46-5 |
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SMILES | CCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)\C=C\C1=CC(O)=C(OC)C=C1 |
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InChI Identifier | InChI=1S/C38H66O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-33-42-38(40)32-30-35-29-31-37(41-2)36(39)34-35/h29-32,34,39H,3-28,33H2,1-2H3/b32-30+ |
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InChI Key | XEOWPOLWKNHXGL-NHQGMKOOSA-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
- Methoxyphenol
- Anisole
- Phenoxy compound
- Phenol ether
- Styrene
- Methoxybenzene
- Alkyl aryl ether
- Fatty acid ester
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Fatty acyl
- Benzenoid
- Monocyclic benzene moiety
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Ether
- Carboxylic acid derivative
- Organooxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- 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 | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 75 - 76 °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 IndicesUnderivatizedDerivatized |
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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 - Erythrinasinate A GC-MS (Non-derivatized) - 70eV, Positive | splash10-004i-1932000000-826e601a3d2afe3c6c27 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Erythrinasinate A GC-MS (1 TMS) - 70eV, Positive | splash10-006x-5495003000-65e99ae17660f7e23081 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Erythrinasinate A GC-MS ("Erythrinasinate A,1TMS,#1" TMS) - 70eV, Positive | Not Available | 2021-10-14 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Erythrinasinate A GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-10-15 | 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 - Erythrinasinate A 10V, Negative-QTOF | splash10-002r-0801190000-93f32922a9973af84171 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erythrinasinate A 20V, Negative-QTOF | splash10-004l-0900110000-8233c89f498bef1260f9 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erythrinasinate A 40V, Negative-QTOF | splash10-004i-0901000000-29730619e08025cd66a1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erythrinasinate A 10V, Negative-QTOF | splash10-000i-0200090000-e680ec20cc333a23a606 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erythrinasinate A 20V, Negative-QTOF | splash10-000i-0900280000-a69bf5a3cfac0d7ab833 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erythrinasinate A 40V, Negative-QTOF | splash10-000t-0900000000-775c5dfcdb1d911f521f | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erythrinasinate A 10V, Positive-QTOF | splash10-000i-0503190000-9d149a1c098396e72d95 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erythrinasinate A 20V, Positive-QTOF | splash10-004l-2925110000-5f0e95dac062da155e3e | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erythrinasinate A 40V, Positive-QTOF | splash10-022c-6956010000-fdd52301d5c4f85c64b9 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erythrinasinate A 10V, Positive-QTOF | splash10-002r-0600090000-27f79eac50961bb7395c | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erythrinasinate A 20V, Positive-QTOF | splash10-004s-0901250000-8645a1a6860f6aad8e9f | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erythrinasinate A 40V, Positive-QTOF | splash10-002b-2902420000-4321dec5705cde398641 | 2021-09-21 | Wishart Lab | View Spectrum |
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