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 20:07:24 UTC |
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Update Date | 2022-03-07 02:54:23 UTC |
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HMDB ID | HMDB0035174 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | [3-[1-Formyl-2-(2-furanyl)ethenyl]]-2-(2-furanyl)-5-(2-furanylmethylene)-4,5-dihydro-a-methyl-4-oxo-1H-pyrrole-1-acetic acid, 9CI |
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Description | [3-[1-Formyl-2-(2-furanyl)ethenyl]]-2-(2-furanyl)-5-(2-furanylmethylene)-4,5-dihydro-a-methyl-4-oxo-1H-pyrrole-1-acetic acid, 9CI belongs to the class of organic compounds known as alanine and derivatives. Alanine and derivatives are compounds containing alanine or a derivative thereof resulting from reaction of alanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on [3-[1-Formyl-2-(2-furanyl)ethenyl]]-2-(2-furanyl)-5-(2-furanylmethylene)-4,5-dihydro-a-methyl-4-oxo-1H-pyrrole-1-acetic acid, 9CI. |
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Structure | CC(N1\C(=C\C2=CC=CO2)C(=O)C(\C(C=O)=C/C2=CC=CO2)=C1C1=CC=CO1)C(O)=O InChI=1S/C23H17NO7/c1-14(23(27)28)24-18(12-17-6-3-9-30-17)22(26)20(21(24)19-7-4-10-31-19)15(13-25)11-16-5-2-8-29-16/h2-14H,1H3,(H,27,28)/b15-11-,18-12+ |
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Synonyms | Value | Source |
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[3-[1-Formyl-2-(2-furanyl)ethenyl]]-2-(2-furanyl)-5-(2-furanylmethylene)-4,5-dihydro-a-methyl-4-oxo-1H-pyrrole-1-acetate, 9ci | Generator | 4-Hydroxy-N-(2-diethylaminoethyl)benzamide | HMDB | N-(2-(diethylamino)Ethyl)-4-hydroxybenzamide hydrochloride | HMDB | P-Hydroxy-N-(2-diethylaminoethyl)benzamide hydrochloride | HMDB | 2-[(2E)-5-(Furan-2-yl)-4-[(1E)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-2-[(furan-2-yl)methylidene]-3-oxo-2,3-dihydro-1H-pyrrol-1-yl]propanoate | Generator |
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Chemical Formula | C23H17NO7 |
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Average Molecular Weight | 419.3836 |
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Monoisotopic Molecular Weight | 419.100501903 |
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IUPAC Name | 2-[(2E)-5-(furan-2-yl)-4-[(1E)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-2-(furan-2-ylmethylidene)-3-oxo-2,3-dihydro-1H-pyrrol-1-yl]propanoic acid |
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Traditional Name | 2-[(5E)-2-(furan-2-yl)-3-[(1E)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-5-(furan-2-ylmethylidene)-4-oxopyrrol-1-yl]propanoic acid |
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CAS Registry Number | 198414-08-3 |
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SMILES | CC(N1\C(=C\C2=CC=CO2)C(=O)C(\C(C=O)=C/C2=CC=CO2)=C1C1=CC=CO1)C(O)=O |
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InChI Identifier | InChI=1S/C23H17NO7/c1-14(23(27)28)24-18(12-17-6-3-9-30-17)22(26)20(21(24)19-7-4-10-31-19)15(13-25)11-16-5-2-8-29-16/h2-14H,1H3,(H,27,28)/b15-11-,18-12+ |
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InChI Key | WKLHCENPFNYZSQ-DARJFKRNSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as alanine and derivatives. Alanine and derivatives are compounds containing alanine or a derivative thereof resulting from reaction of alanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Amino acids, peptides, and analogues |
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Direct Parent | Alanine and derivatives |
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Alternative Parents | |
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Substituents | - Alanine or derivatives
- Alpha-amino acid
- Alpha,beta-unsaturated aldehyde
- Enal
- Furan
- Pyrroline
- Vinylogous amide
- Heteroaromatic compound
- Amino acid
- Ketone
- Tertiary amine
- Tertiary aliphatic amine
- Cyclic ketone
- Oxacycle
- Carboxylic acid
- Enamine
- Azacycle
- Monocarboxylic acid or derivatives
- Organoheterocyclic compound
- Organopnictogen compound
- Aldehyde
- Organic oxygen compound
- Organic nitrogen compound
- Organic oxide
- Hydrocarbon derivative
- Organonitrogen compound
- Organooxygen compound
- Amine
- Carbonyl group
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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 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 - [3-[1-Formyl-2-(2-furanyl)ethenyl]]-2-(2-furanyl)-5-(2-furanylmethylene)-4,5-dihydro-a-methyl-4-oxo-1H-pyrrole-1-acetic acid, 9CI GC-MS (Non-derivatized) - 70eV, Positive | splash10-01vo-4149100000-bb0d8893300f4a312258 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - [3-[1-Formyl-2-(2-furanyl)ethenyl]]-2-(2-furanyl)-5-(2-furanylmethylene)-4,5-dihydro-a-methyl-4-oxo-1H-pyrrole-1-acetic acid, 9CI GC-MS (1 TMS) - 70eV, Positive | splash10-00fr-9327500000-d6df714ac43a931a4889 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - [3-[1-Formyl-2-(2-furanyl)ethenyl]]-2-(2-furanyl)-5-(2-furanylmethylene)-4,5-dihydro-a-methyl-4-oxo-1H-pyrrole-1-acetic acid, 9CI 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 - [3-[1-Formyl-2-(2-furanyl)ethenyl]]-2-(2-furanyl)-5-(2-furanylmethylene)-4,5-dihydro-a-methyl-4-oxo-1H-pyrrole-1-acetic acid, 9CI 10V, Positive-QTOF | splash10-00di-0009800000-1f54973bdf1ea604d5d7 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - [3-[1-Formyl-2-(2-furanyl)ethenyl]]-2-(2-furanyl)-5-(2-furanylmethylene)-4,5-dihydro-a-methyl-4-oxo-1H-pyrrole-1-acetic acid, 9CI 20V, Positive-QTOF | splash10-00di-2129100000-cd1cf8d7efbc24e98b6b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - [3-[1-Formyl-2-(2-furanyl)ethenyl]]-2-(2-furanyl)-5-(2-furanylmethylene)-4,5-dihydro-a-methyl-4-oxo-1H-pyrrole-1-acetic acid, 9CI 40V, Positive-QTOF | splash10-0a4i-2129000000-da317b6ccee2673e4f98 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - [3-[1-Formyl-2-(2-furanyl)ethenyl]]-2-(2-furanyl)-5-(2-furanylmethylene)-4,5-dihydro-a-methyl-4-oxo-1H-pyrrole-1-acetic acid, 9CI 10V, Negative-QTOF | splash10-014i-0002900000-619a806b7833bca918bc | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - [3-[1-Formyl-2-(2-furanyl)ethenyl]]-2-(2-furanyl)-5-(2-furanylmethylene)-4,5-dihydro-a-methyl-4-oxo-1H-pyrrole-1-acetic acid, 9CI 20V, Negative-QTOF | splash10-0v4j-2194200000-c5d437d80acf86fdf486 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - [3-[1-Formyl-2-(2-furanyl)ethenyl]]-2-(2-furanyl)-5-(2-furanylmethylene)-4,5-dihydro-a-methyl-4-oxo-1H-pyrrole-1-acetic acid, 9CI 40V, Negative-QTOF | splash10-00rf-9343000000-dfbe802e6925d43977e5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - [3-[1-Formyl-2-(2-furanyl)ethenyl]]-2-(2-furanyl)-5-(2-furanylmethylene)-4,5-dihydro-a-methyl-4-oxo-1H-pyrrole-1-acetic acid, 9CI 10V, Negative-QTOF | splash10-01b9-0009800000-e1fcc41ce51a5eff8deb | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - [3-[1-Formyl-2-(2-furanyl)ethenyl]]-2-(2-furanyl)-5-(2-furanylmethylene)-4,5-dihydro-a-methyl-4-oxo-1H-pyrrole-1-acetic acid, 9CI 20V, Negative-QTOF | splash10-0005-0009000000-ccf153c7703c891eb1ba | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - [3-[1-Formyl-2-(2-furanyl)ethenyl]]-2-(2-furanyl)-5-(2-furanylmethylene)-4,5-dihydro-a-methyl-4-oxo-1H-pyrrole-1-acetic acid, 9CI 40V, Negative-QTOF | splash10-014l-0019000000-5bd9b8c892ce4a32df87 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - [3-[1-Formyl-2-(2-furanyl)ethenyl]]-2-(2-furanyl)-5-(2-furanylmethylene)-4,5-dihydro-a-methyl-4-oxo-1H-pyrrole-1-acetic acid, 9CI 10V, Positive-QTOF | splash10-00di-0000900000-920f9e6e9922687d5a0b | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - [3-[1-Formyl-2-(2-furanyl)ethenyl]]-2-(2-furanyl)-5-(2-furanylmethylene)-4,5-dihydro-a-methyl-4-oxo-1H-pyrrole-1-acetic acid, 9CI 20V, Positive-QTOF | splash10-00di-0009300000-6d8ca177115c6a7900bf | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - [3-[1-Formyl-2-(2-furanyl)ethenyl]]-2-(2-furanyl)-5-(2-furanylmethylene)-4,5-dihydro-a-methyl-4-oxo-1H-pyrrole-1-acetic acid, 9CI 40V, Positive-QTOF | splash10-0pb9-1029000000-4e53cc76a5353b8f1205 | 2021-09-22 | Wishart Lab | View Spectrum |
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