Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 10:26:34 UTC |
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Update Date | 2021-09-26 23:05:10 UTC |
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HMDB ID | HMDB0252527 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Fura-PE3 |
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Description | Fura-PE3, also known as PE3 compound, belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. Based on a literature review very few articles have been published on Fura-PE3. This compound has been identified in human blood as reported by (PMID: 31557052 ). Fura-pe3 is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Fura-PE3 is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | OC(=O)CN(CC(O)=O)C1=C(OCCOC2=C(C=C3OC(=CC3=C2)C2=NC=C(O2)C(O)=O)N(CC(O)=O)CC(O)=O)C=C(CCC(=O)N2CCN(CC(O)=O)CC2)C=C1 InChI=1S/C37H39N5O17/c43-30(40-7-5-39(6-8-40)16-31(44)45)4-2-21-1-3-23(41(17-32(46)47)18-33(48)49)26(11-21)56-9-10-57-27-12-22-13-28(36-38-15-29(59-36)37(54)55)58-25(22)14-24(27)42(19-34(50)51)20-35(52)53/h1,3,11-15H,2,4-10,16-20H2,(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55) |
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Synonyms | Value | Source |
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2-{6-[bis(carboxymethyl)amino]-5-(2-{2-[bis(carboxymethyl)amino]-5-{3-[4-(carboxymethyl)piperazin-1-yl]-3-oxopropyl}phenoxy}ethoxy)-1-benzofuran-2-yl}-1,3-oxazole-5-carboxylate | HMDB | PE3 compound | HMDB |
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Chemical Formula | C37H39N5O17 |
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Average Molecular Weight | 825.737 |
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Monoisotopic Molecular Weight | 825.234094816 |
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IUPAC Name | 2-{6-[bis(carboxymethyl)amino]-5-(2-{2-[bis(carboxymethyl)amino]-5-{3-[4-(carboxymethyl)piperazin-1-yl]-3-oxopropyl}phenoxy}ethoxy)-1-benzofuran-2-yl}-1,3-oxazole-5-carboxylic acid |
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Traditional Name | 2-{6-[bis(carboxymethyl)amino]-5-(2-{2-[bis(carboxymethyl)amino]-5-{3-[4-(carboxymethyl)piperazin-1-yl]-3-oxopropyl}phenoxy}ethoxy)-1-benzofuran-2-yl}-1,3-oxazole-5-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | OC(=O)CN(CC(O)=O)C1=C(OCCOC2=C(C=C3OC(=CC3=C2)C2=NC=C(O2)C(O)=O)N(CC(O)=O)CC(O)=O)C=C(CCC(=O)N2CCN(CC(O)=O)CC2)C=C1 |
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InChI Identifier | InChI=1S/C37H39N5O17/c43-30(40-7-5-39(6-8-40)16-31(44)45)4-2-21-1-3-23(41(17-32(46)47)18-33(48)49)26(11-21)56-9-10-57-27-12-22-13-28(36-38-15-29(59-36)37(54)55)58-25(22)14-24(27)42(19-34(50)51)20-35(52)53/h1,3,11-15H,2,4-10,16-20H2,(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55) |
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InChI Key | RPRUGAGGOHMOHV-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. |
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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 | Pentacarboxylic acids and derivatives |
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Direct Parent | Pentacarboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - Pentacarboxylic acid or derivatives
- Alpha-amino acid
- Alpha-amino acid or derivatives
- Aminophenyl ether
- Benzofuran
- Phenoxy compound
- Phenol ether
- Tertiary aliphatic/aromatic amine
- Dialkylarylamine
- Aniline or substituted anilines
- 2,5-disubstituted 1,3-oxazole
- N-alkylpiperazine
- Alkyl aryl ether
- Monocyclic benzene moiety
- 1,4-diazinane
- Benzenoid
- Piperazine
- Heteroaromatic compound
- Azole
- Furan
- Oxazole
- Tertiary carboxylic acid amide
- Tertiary amine
- Amino acid
- Carboxamide group
- Tertiary aliphatic amine
- Amino acid or derivatives
- Oxacycle
- Azacycle
- Ether
- Organoheterocyclic compound
- Carboxylic acid
- Organooxygen compound
- Amine
- Hydrocarbon derivative
- Organic oxygen compound
- Organic oxide
- Carbonyl group
- Organonitrogen compound
- Organic nitrogen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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 | 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 | 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 | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M+H]+ | 281.985 | 30932474 | DeepCCS | [M-H]- | 280.196 | 30932474 | DeepCCS | [M-2H]- | 314.232 | 30932474 | DeepCCS | [M+Na]+ | 288.127 | 30932474 |
Predicted Kovats Retention IndicesUnderivatized | Show more...
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Spectra |
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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 - Fura-PE3 GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Fura-PE3 GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Fura-PE3 GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Fura-PE3 GC-MS (TMS_1_4) - 70eV, Positive | Not Available | 2021-11-04 | 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 - Fura-PE3 10V, Positive-QTOF | splash10-0a4i-0000300490-f6fd3496a0b3249ae8a9 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Fura-PE3 20V, Positive-QTOF | splash10-06si-0001201930-2239e861da70139b5e02 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Fura-PE3 40V, Positive-QTOF | splash10-0g0g-5318004920-a936a9fae11eb5f42f62 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Fura-PE3 10V, Negative-QTOF | splash10-008i-0000000900-ab9bff355466cae24e85 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Fura-PE3 20V, Negative-QTOF | splash10-00e9-1000000910-70512a07f5f4d3cbfa83 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Fura-PE3 40V, Negative-QTOF | splash10-00ec-5000001910-5e4c43cdf6a1db097acb | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | Not Available |
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Blood | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | 3301660 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 4087149 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]
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