Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-10 22:37:02 UTC |
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Update Date | 2021-09-26 22:54:05 UTC |
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HMDB ID | HMDB0245555 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 2',7'-Bis-(2-carboxyethyl)-6-carboxyfluorescein |
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Description | 2',7'-Bis-(2-carboxyethyl)-6-carboxyfluorescein belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring. Based on a literature review a significant number of articles have been published on 2',7'-Bis-(2-carboxyethyl)-6-carboxyfluorescein. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2',7'-bis-(2-carboxyethyl)-6-carboxyfluorescein is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2',7'-Bis-(2-carboxyethyl)-6-carboxyfluorescein 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)CCC1=CC2=C(C3=CC(CCC(O)=O)=C(O)C=C3OC2=CC1=O)C1=C(C=CC(=C1)C(O)=O)C(O)=O InChI=1S/C27H20O11/c28-19-10-21-17(7-12(19)2-5-23(30)31)25(16-9-14(26(34)35)1-4-15(16)27(36)37)18-8-13(3-6-24(32)33)20(29)11-22(18)38-21/h1,4,7-11,28H,2-3,5-6H2,(H,30,31)(H,32,33)(H,34,35)(H,36,37) |
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Synonyms | Not Available |
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Chemical Formula | C27H20O11 |
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Average Molecular Weight | 520.446 |
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Monoisotopic Molecular Weight | 520.100561464 |
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IUPAC Name | 2-[2,7-bis(2-carboxyethyl)-6-hydroxy-3-oxo-3H-xanthen-9-yl]benzene-1,4-dicarboxylic acid |
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Traditional Name | 2-[2,7-bis(2-carboxyethyl)-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,4-dicarboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | OC(=O)CCC1=CC2=C(C3=CC(CCC(O)=O)=C(O)C=C3OC2=CC1=O)C1=C(C=CC(=C1)C(O)=O)C(O)=O |
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InChI Identifier | InChI=1S/C27H20O11/c28-19-10-21-17(7-12(19)2-5-23(30)31)25(16-9-14(26(34)35)1-4-15(16)27(36)37)18-8-13(3-6-24(32)33)20(29)11-22(18)38-21/h1,4,7-11,28H,2-3,5-6H2,(H,30,31)(H,32,33)(H,34,35)(H,36,37) |
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InChI Key | DKROGDOAOXDINY-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzopyrans |
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Sub Class | 1-benzopyrans |
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Direct Parent | Xanthenes |
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Alternative Parents | |
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Substituents | - Xanthene
- Tetracarboxylic acid or derivatives
- Para_phthalic_acid
- Benzoic acid or derivatives
- Benzoic acid
- Benzoyl
- 1-hydroxy-2-unsubstituted benzenoid
- Monocyclic benzene moiety
- Benzenoid
- Heteroaromatic compound
- Cyclic ketone
- Oxacycle
- Carboxylic acid
- Carboxylic acid derivative
- Organooxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | - 2',7'-bis-(2-carboxyethyl)carboxyfluorescein (CHEBI:52691 )
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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 | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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2',7'-Bis-(2-carboxyethyl)-6-carboxyfluorescein,2TBDMS,isomer #10 | CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C(C2=C3C=C(CCC(=O)O)C(=O)C=C3OC3=CC(O)=C(CCC(=O)O)C=C23)=C1 | 5017.4 | Semi standard non polar | 33892256 | 2',7'-Bis-(2-carboxyethyl)-6-carboxyfluorescein,2TBDMS,isomer #10 | CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C(C2=C3C=C(CCC(=O)O)C(=O)C=C3OC3=CC(O)=C(CCC(=O)O)C=C23)=C1 | 5002.0 | Standard non polar | 33892256 | 2',7'-Bis-(2-carboxyethyl)-6-carboxyfluorescein,2TBDMS,isomer #10 | CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C(C2=C3C=C(CCC(=O)O)C(=O)C=C3OC3=CC(O)=C(CCC(=O)O)C=C23)=C1 | 6132.3 | Standard polar | 33892256 | 2',7'-Bis-(2-carboxyethyl)-6-carboxyfluorescein,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC2=C(C3=CC(C(=O)O)=CC=C3C(=O)O[Si](C)(C)C(C)(C)C)C3=CC(CCC(=O)O)=C(O)C=C3OC2=CC1=O | 5062.9 | Semi standard non polar | 33892256 | 2',7'-Bis-(2-carboxyethyl)-6-carboxyfluorescein,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC2=C(C3=CC(C(=O)O)=CC=C3C(=O)O[Si](C)(C)C(C)(C)C)C3=CC(CCC(=O)O)=C(O)C=C3OC2=CC1=O | 5071.6 | Standard non polar | 33892256 | 2',7'-Bis-(2-carboxyethyl)-6-carboxyfluorescein,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC2=C(C3=CC(C(=O)O)=CC=C3C(=O)O[Si](C)(C)C(C)(C)C)C3=CC(CCC(=O)O)=C(O)C=C3OC2=CC1=O | 6108.6 | Standard polar | 33892256 | 2',7'-Bis-(2-carboxyethyl)-6-carboxyfluorescein,2TBDMS,isomer #6 | CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC2=C(C=C1O)OC1=CC(=O)C(CCC(=O)O)=CC1=C2C1=CC(C(=O)O)=CC=C1C(=O)O[Si](C)(C)C(C)(C)C | 5060.8 | Semi standard non polar | 33892256 | 2',7'-Bis-(2-carboxyethyl)-6-carboxyfluorescein,2TBDMS,isomer #6 | CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC2=C(C=C1O)OC1=CC(=O)C(CCC(=O)O)=CC1=C2C1=CC(C(=O)O)=CC=C1C(=O)O[Si](C)(C)C(C)(C)C | 5069.9 | Standard non polar | 33892256 | 2',7'-Bis-(2-carboxyethyl)-6-carboxyfluorescein,2TBDMS,isomer #6 | CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC2=C(C=C1O)OC1=CC(=O)C(CCC(=O)O)=CC1=C2C1=CC(C(=O)O)=CC=C1C(=O)O[Si](C)(C)C(C)(C)C | 6138.9 | Standard polar | 33892256 | 2',7'-Bis-(2-carboxyethyl)-6-carboxyfluorescein,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC2=C(C3=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC=C3C(=O)O[Si](C)(C)C(C)(C)C)C3=CC(CCC(=O)O)=C(O)C=C3OC2=CC1=O | 5129.2 | Semi standard non polar | 33892256 | 2',7'-Bis-(2-carboxyethyl)-6-carboxyfluorescein,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC2=C(C3=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC=C3C(=O)O[Si](C)(C)C(C)(C)C)C3=CC(CCC(=O)O)=C(O)C=C3OC2=CC1=O | 5108.5 | Standard non polar | 33892256 | 2',7'-Bis-(2-carboxyethyl)-6-carboxyfluorescein,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC2=C(C3=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC=C3C(=O)O[Si](C)(C)C(C)(C)C)C3=CC(CCC(=O)O)=C(O)C=C3OC2=CC1=O | 5730.0 | Standard polar | 33892256 | 2',7'-Bis-(2-carboxyethyl)-6-carboxyfluorescein,3TBDMS,isomer #10 | CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C(C2=C3C=C(CCC(=O)O)C(=O)C=C3OC3=CC(O[Si](C)(C)C(C)(C)C)=C(CCC(=O)O)C=C23)=C1 | 5105.7 | Semi standard non polar | 33892256 | 2',7'-Bis-(2-carboxyethyl)-6-carboxyfluorescein,3TBDMS,isomer #10 | CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C(C2=C3C=C(CCC(=O)O)C(=O)C=C3OC3=CC(O[Si](C)(C)C(C)(C)C)=C(CCC(=O)O)C=C23)=C1 | 5090.7 | Standard non polar | 33892256 | 2',7'-Bis-(2-carboxyethyl)-6-carboxyfluorescein,3TBDMS,isomer #10 | CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C(C2=C3C=C(CCC(=O)O)C(=O)C=C3OC3=CC(O[Si](C)(C)C(C)(C)C)=C(CCC(=O)O)C=C23)=C1 | 5768.1 | Standard polar | 33892256 | 2',7'-Bis-(2-carboxyethyl)-6-carboxyfluorescein,3TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC2=C(C=C1O)OC1=CC(=O)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=CC1=C2C1=CC(C(=O)O)=CC=C1C(=O)O[Si](C)(C)C(C)(C)C | 5163.1 | Semi standard non polar | 33892256 | 2',7'-Bis-(2-carboxyethyl)-6-carboxyfluorescein,3TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC2=C(C=C1O)OC1=CC(=O)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=CC1=C2C1=CC(C(=O)O)=CC=C1C(=O)O[Si](C)(C)C(C)(C)C | 5167.9 | Standard non polar | 33892256 | 2',7'-Bis-(2-carboxyethyl)-6-carboxyfluorescein,3TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC2=C(C=C1O)OC1=CC(=O)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=CC1=C2C1=CC(C(=O)O)=CC=C1C(=O)O[Si](C)(C)C(C)(C)C | 5752.9 | Standard polar | 33892256 | 2',7'-Bis-(2-carboxyethyl)-6-carboxyfluorescein,3TBDMS,isomer #7 | CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC2=C(C=C1O)OC1=CC(=O)C(CCC(=O)O)=CC1=C2C1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1C(=O)O[Si](C)(C)C(C)(C)C | 5122.9 | Semi standard non polar | 33892256 | 2',7'-Bis-(2-carboxyethyl)-6-carboxyfluorescein,3TBDMS,isomer #7 | CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC2=C(C=C1O)OC1=CC(=O)C(CCC(=O)O)=CC1=C2C1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1C(=O)O[Si](C)(C)C(C)(C)C | 5106.6 | Standard non polar | 33892256 | 2',7'-Bis-(2-carboxyethyl)-6-carboxyfluorescein,3TBDMS,isomer #7 | CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC2=C(C=C1O)OC1=CC(=O)C(CCC(=O)O)=CC1=C2C1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1C(=O)O[Si](C)(C)C(C)(C)C | 5772.7 | Standard polar | 33892256 |
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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 - 2',7'-Bis-(2-carboxyethyl)-6-carboxyfluorescein GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2',7'-Bis-(2-carboxyethyl)-6-carboxyfluorescein GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2',7'-Bis-(2-carboxyethyl)-6-carboxyfluorescein GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2',7'-Bis-(2-carboxyethyl)-6-carboxyfluorescein GC-MS (TMS_1_4) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2',7'-Bis-(2-carboxyethyl)-6-carboxyfluorescein GC-MS (TMS_1_5) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2',7'-Bis-(2-carboxyethyl)-6-carboxyfluorescein GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2',7'-Bis-(2-carboxyethyl)-6-carboxyfluorescein GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2',7'-Bis-(2-carboxyethyl)-6-carboxyfluorescein GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2',7'-Bis-(2-carboxyethyl)-6-carboxyfluorescein GC-MS (TMS_2_4) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2',7'-Bis-(2-carboxyethyl)-6-carboxyfluorescein GC-MS (TMS_2_5) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2',7'-Bis-(2-carboxyethyl)-6-carboxyfluorescein GC-MS (TMS_2_6) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2',7'-Bis-(2-carboxyethyl)-6-carboxyfluorescein GC-MS (TMS_2_7) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2',7'-Bis-(2-carboxyethyl)-6-carboxyfluorescein GC-MS (TMS_2_8) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2',7'-Bis-(2-carboxyethyl)-6-carboxyfluorescein GC-MS (TMS_2_9) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2',7'-Bis-(2-carboxyethyl)-6-carboxyfluorescein GC-MS (TMS_2_10) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2',7'-Bis-(2-carboxyethyl)-6-carboxyfluorescein GC-MS (TMS_3_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2',7'-Bis-(2-carboxyethyl)-6-carboxyfluorescein GC-MS (TMS_3_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2',7'-Bis-(2-carboxyethyl)-6-carboxyfluorescein GC-MS (TMS_3_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2',7'-Bis-(2-carboxyethyl)-6-carboxyfluorescein GC-MS (TMS_3_4) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2',7'-Bis-(2-carboxyethyl)-6-carboxyfluorescein GC-MS (TMS_3_5) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2',7'-Bis-(2-carboxyethyl)-6-carboxyfluorescein GC-MS (TMS_3_6) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2',7'-Bis-(2-carboxyethyl)-6-carboxyfluorescein GC-MS (TMS_3_7) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2',7'-Bis-(2-carboxyethyl)-6-carboxyfluorescein GC-MS (TMS_3_8) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2',7'-Bis-(2-carboxyethyl)-6-carboxyfluorescein GC-MS (TMS_3_9) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2',7'-Bis-(2-carboxyethyl)-6-carboxyfluorescein GC-MS (TMS_3_10) - 70eV, Positive | Not Available | 2021-11-03 | 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 - 2',7'-Bis-(2-carboxyethyl)-6-carboxyfluorescein 10V, Positive-QTOF | splash10-0zmi-0000790000-eaf82f704fdab7bb2055 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2',7'-Bis-(2-carboxyethyl)-6-carboxyfluorescein 20V, Positive-QTOF | splash10-0pdu-0000920000-fd7fc3687265eee18459 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2',7'-Bis-(2-carboxyethyl)-6-carboxyfluorescein 40V, Positive-QTOF | splash10-0uy0-0004900000-73afd14a3ea19c7d357b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2',7'-Bis-(2-carboxyethyl)-6-carboxyfluorescein 10V, Negative-QTOF | splash10-056r-0000900000-6b1d6e905f9585a4c463 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2',7'-Bis-(2-carboxyethyl)-6-carboxyfluorescein 20V, Negative-QTOF | splash10-003r-0000900000-eea8e50acb9ce95860f0 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2',7'-Bis-(2-carboxyethyl)-6-carboxyfluorescein 40V, Negative-QTOF | splash10-0fb9-0001900000-a686e601404dd8ad12ce | 2021-10-12 | Wishart Lab | View Spectrum |
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