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 23:05:50 UTC |
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Update Date | 2021-09-26 23:17:56 UTC |
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HMDB ID | HMDB0260033 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 4-[(2-{Bis[(pyridin-2-YL)methyl]amino}ethyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-YL)benzoic acid |
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Description | 4-[(2-{bis[(pyridin-2-yl)methyl]amino}ethyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid 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 4-[(2-{bis[(pyridin-2-yl)methyl]amino}ethyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-[(2-{bis[(pyridin-2-yl)methyl]amino}ethyl)amino]-2-(6-hydroxy-3-oxo-3h-xanthen-9-yl)benzoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-[(2-{Bis[(pyridin-2-YL)methyl]amino}ethyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-YL)benzoic acid 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)C1=C(C=C(NCCN(CC2=CC=CC=N2)CC2=CC=CC=N2)C=C1)C1=C2C=CC(=O)C=C2OC2=C1C=CC(O)=C2 InChI=1S/C34H28N4O5/c39-25-8-11-28-31(18-25)43-32-19-26(40)9-12-29(32)33(28)30-17-22(7-10-27(30)34(41)42)37-15-16-38(20-23-5-1-3-13-35-23)21-24-6-2-4-14-36-24/h1-14,17-19,37,39H,15-16,20-21H2,(H,41,42) |
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Synonyms | Value | Source |
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4-[(2-{bis[(pyridin-2-yl)methyl]amino}ethyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoate | Generator |
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Chemical Formula | C34H28N4O5 |
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Average Molecular Weight | 572.621 |
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Monoisotopic Molecular Weight | 572.205970018 |
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IUPAC Name | 4-[(2-{bis[(pyridin-2-yl)methyl]amino}ethyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid |
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Traditional Name | 4-({2-[bis(pyridin-2-ylmethyl)amino]ethyl}amino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid |
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CAS Registry Number | Not Available |
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SMILES | OC(=O)C1=C(C=C(NCCN(CC2=CC=CC=N2)CC2=CC=CC=N2)C=C1)C1=C2C=CC(=O)C=C2OC2=C1C=CC(O)=C2 |
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InChI Identifier | InChI=1S/C34H28N4O5/c39-25-8-11-28-31(18-25)43-32-19-26(40)9-12-29(32)33(28)30-17-22(7-10-27(30)34(41)42)37-15-16-38(20-23-5-1-3-13-35-23)21-24-6-2-4-14-36-24/h1-14,17-19,37,39H,15-16,20-21H2,(H,41,42) |
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InChI Key | CORIVNRIBACDOQ-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
- Aminobenzoic acid
- Aminobenzoic acid or derivatives
- Benzoic acid or derivatives
- Benzoic acid
- 2-pyridylmethylamine
- Aniline or substituted anilines
- Phenylalkylamine
- Benzoyl
- Secondary aliphatic/aromatic amine
- 1-hydroxy-2-unsubstituted benzenoid
- Aralkylamine
- Phenol
- Pyridine
- Monocyclic benzene moiety
- Benzenoid
- Heteroaromatic compound
- Amino acid or derivatives
- Amino acid
- Cyclic ketone
- Tertiary aliphatic amine
- Tertiary amine
- Carboxylic acid
- Carboxylic acid derivative
- Oxacycle
- Azacycle
- Secondary amine
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Amine
- Organic oxide
- Organic nitrogen compound
- Organic oxygen 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 | |
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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 - 4-[(2-{Bis[(pyridin-2-YL)methyl]amino}ethyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-YL)benzoic acid GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-[(2-{Bis[(pyridin-2-YL)methyl]amino}ethyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-YL)benzoic acid GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-[(2-{Bis[(pyridin-2-YL)methyl]amino}ethyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-YL)benzoic acid GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-[(2-{Bis[(pyridin-2-YL)methyl]amino}ethyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-YL)benzoic acid GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-[(2-{Bis[(pyridin-2-YL)methyl]amino}ethyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-YL)benzoic acid GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-[(2-{Bis[(pyridin-2-YL)methyl]amino}ethyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-YL)benzoic acid GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-[(2-{Bis[(pyridin-2-YL)methyl]amino}ethyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-YL)benzoic acid GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-[(2-{Bis[(pyridin-2-YL)methyl]amino}ethyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-YL)benzoic acid GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-[(2-{Bis[(pyridin-2-YL)methyl]amino}ethyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-YL)benzoic acid GC-MS (TBDMS_1_3) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-[(2-{Bis[(pyridin-2-YL)methyl]amino}ethyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-YL)benzoic acid GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-[(2-{Bis[(pyridin-2-YL)methyl]amino}ethyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-YL)benzoic acid GC-MS (TBDMS_2_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-[(2-{Bis[(pyridin-2-YL)methyl]amino}ethyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-YL)benzoic acid GC-MS (TBDMS_2_3) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum |
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