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 19:05:06 UTC |
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Update Date | 2021-09-26 23:14:34 UTC |
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HMDB ID | HMDB0257933 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | (7,8-Dihydro-5-((E)-((a-(3-pyridyl)benzylidene)aminooxy)ethyl)-1-naphthyloxy)acetic acid |
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Description | 2-({6-methyl-5-[2-({[phenyl(pyridin-3-yl)methylidene]amino}oxy)ethyl]-7,8-dihydronaphthalen-1-yl}oxy)acetic acid belongs to the class of organic compounds known as phenoxyacetic acid derivatives. Phenoxyacetic acid derivatives are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative. Based on a literature review very few articles have been published on 2-({6-methyl-5-[2-({[phenyl(pyridin-3-yl)methylidene]amino}oxy)ethyl]-7,8-dihydronaphthalen-1-yl}oxy)acetic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (7,8-dihydro-5-((e)-((a-(3-pyridyl)benzylidene)aminooxy)ethyl)-1-naphthyloxy)acetic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (7,8-Dihydro-5-((E)-((a-(3-pyridyl)benzylidene)aminooxy)ethyl)-1-naphthyloxy)acetic 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 | CC1=C(CCON=C(C2=CC=CC=C2)C2=CN=CC=C2)C2=C(CC1)C(OCC(O)=O)=CC=C2 InChI=1S/C27H26N2O4/c1-19-12-13-24-23(10-5-11-25(24)32-18-26(30)31)22(19)14-16-33-29-27(20-7-3-2-4-8-20)21-9-6-15-28-17-21/h2-11,15,17H,12-14,16,18H2,1H3,(H,30,31) |
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Synonyms | Value | Source |
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2-({6-methyl-5-[2-({[phenyl(pyridin-3-yl)methylidene]amino}oxy)ethyl]-7,8-dihydronaphthalen-1-yl}oxy)acetate | Generator | (7,8-Dihydro-5-((e)-((a-(3-pyridyl)benzylidene)aminooxy)ethyl)-1-naphthyloxy)acetate | Generator |
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Chemical Formula | C27H26N2O4 |
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Average Molecular Weight | 442.515 |
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Monoisotopic Molecular Weight | 442.189257325 |
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IUPAC Name | 2-({6-methyl-5-[2-({[phenyl(pyridin-3-yl)methylidene]amino}oxy)ethyl]-7,8-dihydronaphthalen-1-yl}oxy)acetic acid |
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Traditional Name | ({6-methyl-5-[2-({[phenyl(pyridin-3-yl)methylidene]amino}oxy)ethyl]-7,8-dihydronaphthalen-1-yl}oxy)acetic acid |
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CAS Registry Number | Not Available |
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SMILES | CC1=C(CCON=C(C2=CC=CC=C2)C2=CN=CC=C2)C2=C(CC1)C(OCC(O)=O)=CC=C2 |
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InChI Identifier | InChI=1S/C27H26N2O4/c1-19-12-13-24-23(10-5-11-25(24)32-18-26(30)31)22(19)14-16-33-29-27(20-7-3-2-4-8-20)21-9-6-15-28-17-21/h2-11,15,17H,12-14,16,18H2,1H3,(H,30,31) |
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InChI Key | VSVQEQDGOFPGAT-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenoxyacetic acid derivatives. Phenoxyacetic acid derivatives are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Phenoxyacetic acid derivatives |
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Direct Parent | Phenoxyacetic acid derivatives |
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Alternative Parents | |
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Substituents | - Phenoxyacetate
- Naphthalene
- Alkyl aryl ether
- Pyridine
- Heteroaromatic compound
- Azacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Ether
- Carboxylic acid
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- 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 SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M+H]+ | 197.063 | 30932474 | DeepCCS | [M-H]- | 194.667 | 30932474 | DeepCCS | [M-2H]- | 227.685 | 30932474 | DeepCCS | [M+Na]+ | 203.013 | 30932474 |
Predicted Kovats Retention IndicesUnderivatized |
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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 - (7,8-Dihydro-5-((E)-((a-(3-pyridyl)benzylidene)aminooxy)ethyl)-1-naphthyloxy)acetic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-4493400000-8fa662cda6d7542b1540 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (7,8-Dihydro-5-((E)-((a-(3-pyridyl)benzylidene)aminooxy)ethyl)-1-naphthyloxy)acetic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (7,8-Dihydro-5-((E)-((a-(3-pyridyl)benzylidene)aminooxy)ethyl)-1-naphthyloxy)acetic acid GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (7,8-Dihydro-5-((E)-((a-(3-pyridyl)benzylidene)aminooxy)ethyl)-1-naphthyloxy)acetic acid GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum |
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