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 21:49:24 UTC |
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Update Date | 2021-09-26 22:52:35 UTC |
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HMDB ID | HMDB0244679 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 6-CFDA N-succinimidyl ester |
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Description | 2,5-dioxopyrrolidin-1-yl 3',6'-bis(acetyloxy)-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-6-carboxylate 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 very few articles have been published on 2,5-dioxopyrrolidin-1-yl 3',6'-bis(acetyloxy)-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-6-carboxylate. This compound has been identified in human blood as reported by (PMID: 31557052 ). 6-cfda n-succinimidyl ester is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 6-CFDA N-succinimidyl ester 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 | CC(=O)OC1=CC2=C(C=C1)C1(OC(=O)C3=C1C=C(C=C3)C(=O)ON1C(=O)CCC1=O)C1=C(O2)C=C(OC(C)=O)C=C1 InChI=1S/C29H19NO11/c1-14(31)37-17-4-7-20-23(12-17)39-24-13-18(38-15(2)32)5-8-21(24)29(20)22-11-16(3-6-19(22)28(36)40-29)27(35)41-30-25(33)9-10-26(30)34/h3-8,11-13H,9-10H2,1-2H3 |
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Synonyms | Value | Source |
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2,5-Dioxopyrrolidin-1-yl 3',6'-bis(acetyloxy)-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-6-carboxylic acid | Generator | 5-(6)-Carboxyfluorescein diacetate succinimidyl ester | MeSH | 5-Carboxyfluorescein diacetate succinimidyl ester and 6-carboxyfluorescein diacetate succinimidyl ester | MeSH | CFDA-se | MeSH | CFDASE | MeSH | CFSE | MeSH | Carboxyfluorescein diacetate succinimidyl ester | MeSH |
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Chemical Formula | C29H19NO11 |
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Average Molecular Weight | 557.467 |
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Monoisotopic Molecular Weight | 557.095810436 |
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IUPAC Name | 2,5-dioxopyrrolidin-1-yl 3',6'-bis(acetyloxy)-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-6-carboxylate |
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Traditional Name | 2,5-dioxopyrrolidin-1-yl 3',6'-bis(acetyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-6-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OC1=CC2=C(C=C1)C1(OC(=O)C3=C1C=C(C=C3)C(=O)ON1C(=O)CCC1=O)C1=C(O2)C=C(OC(C)=O)C=C1 |
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InChI Identifier | InChI=1S/C29H19NO11/c1-14(31)37-17-4-7-20-23(12-17)39-24-13-18(38-15(2)32)5-8-21(24)29(20)22-11-16(3-6-19(22)28(36)40-29)27(35)41-30-25(33)9-10-26(30)34/h3-8,11-13H,9-10H2,1-2H3 |
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InChI Key | JGPOSNWWINVNFV-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
- Diaryl ether
- Benzofuranone
- Phthalide
- Isobenzofuranone
- Isocoumaran
- Isobenzofuran
- Benzenoid
- 2-pyrrolidone
- Pyrrolidone
- Pyrrolidine
- Dicarboximide
- Lactone
- Carboxylic acid ester
- Carboxylic acid salt
- Lactam
- Carboxylic acid derivative
- Ether
- Oxacycle
- Azacycle
- Carbonyl group
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organonitrogen compound
- Organooxygen compound
- Organic salt
- 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 | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
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| MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-CFDA N-succinimidyl ester 10V, Positive-QTOF | splash10-0a4i-0000090000-dc29573caf30f336de89 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-CFDA N-succinimidyl ester 20V, Positive-QTOF | splash10-0aou-0000970000-c5e9b3a90a8079090b6a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-CFDA N-succinimidyl ester 40V, Positive-QTOF | splash10-0g4i-0000900000-b5b34c5b17a33184c6c2 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-CFDA N-succinimidyl ester 10V, Negative-QTOF | splash10-00di-0000940000-80e1cc47a4a7868a0407 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-CFDA N-succinimidyl ester 20V, Negative-QTOF | splash10-076r-1000980000-a1eedd7c92997c0b3bed | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-CFDA N-succinimidyl ester 40V, Negative-QTOF | splash10-014i-3001910000-76404c5bff6d9aaf3552 | 2021-10-12 | Wishart Lab | View Spectrum |
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