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 10:08:02 UTC |
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Update Date | 2021-09-26 23:04:45 UTC |
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HMDB ID | HMDB0252276 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 4-[3-[3-[Bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]indol-1-yl]butanoic acid |
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Description | 4-{3-[3-({bis[4-(2-methylpropyl)phenyl]methyl}amino)benzoyl]-1H-indol-1-yl}butanoic acid belongs to the class of organic compounds known as benzoylindoles. These are organic compounds containing an indole attached to a benzoyl moiety through the acyl group. Based on a literature review very few articles have been published on 4-{3-[3-({bis[4-(2-methylpropyl)phenyl]methyl}amino)benzoyl]-1H-indol-1-yl}butanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-[3-[3-[bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]indol-1-yl]butanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-[3-[3-[Bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]indol-1-yl]butanoic 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 | CC(C)CC1=CC=C(C=C1)C(NC1=CC=CC(=C1)C(=O)C1=CN(CCCC(O)=O)C2=CC=CC=C12)C1=CC=C(CC(C)C)C=C1 InChI=1S/C40H44N2O3/c1-27(2)23-29-14-18-31(19-15-29)39(32-20-16-30(17-21-32)24-28(3)4)41-34-10-7-9-33(25-34)40(45)36-26-42(22-8-13-38(43)44)37-12-6-5-11-35(36)37/h5-7,9-12,14-21,25-28,39,41H,8,13,22-24H2,1-4H3,(H,43,44) |
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Synonyms | Value | Source |
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4-{3-[3-({bis[4-(2-methylpropyl)phenyl]methyl}amino)benzoyl]-1H-indol-1-yl}butanoate | Generator | 4-[3-[3-[Bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]indol-1-yl]butanoate | Generator | 4-(3-(3-(Bis(4-isobutylphenyl)methylamino)benzoyl)-1H-indol-1-yl)butyric acid | MeSH |
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Chemical Formula | C40H44N2O3 |
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Average Molecular Weight | 600.803 |
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Monoisotopic Molecular Weight | 600.335193285 |
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IUPAC Name | 4-{3-[3-({bis[4-(2-methylpropyl)phenyl]methyl}amino)benzoyl]-1H-indol-1-yl}butanoic acid |
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Traditional Name | 4-{3-[3-({bis[4-(2-methylpropyl)phenyl]methyl}amino)benzoyl]indol-1-yl}butanoic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(C)CC1=CC=C(C=C1)C(NC1=CC=CC(=C1)C(=O)C1=CN(CCCC(O)=O)C2=CC=CC=C12)C1=CC=C(CC(C)C)C=C1 |
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InChI Identifier | InChI=1S/C40H44N2O3/c1-27(2)23-29-14-18-31(19-15-29)39(32-20-16-30(17-21-32)24-28(3)4)41-34-10-7-9-33(25-34)40(45)36-26-42(22-8-13-38(43)44)37-12-6-5-11-35(36)37/h5-7,9-12,14-21,25-28,39,41H,8,13,22-24H2,1-4H3,(H,43,44) |
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InChI Key | LACIBZRFAYFTOV-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as benzoylindoles. These are organic compounds containing an indole attached to a benzoyl moiety through the acyl group. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Indoles and derivatives |
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Sub Class | Benzoylindoles |
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Direct Parent | Benzoylindoles |
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Alternative Parents | |
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Substituents | - Benzoylindole
- Diphenylmethane
- Aryl-phenylketone
- Indolecarboxylic acid derivative
- N-alkylindole
- Indole
- Phenylpropane
- Benzoyl
- Aryl ketone
- Aniline or substituted anilines
- Phenylalkylamine
- Secondary aliphatic/aromatic amine
- Aralkylamine
- Benzenoid
- Substituted pyrrole
- Monocyclic benzene moiety
- Vinylogous amide
- Heteroaromatic compound
- Pyrrole
- Amino acid or derivatives
- Ketone
- Amino acid
- Secondary amine
- Azacycle
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Amine
- Organopnictogen compound
- Organic oxide
- Organonitrogen compound
- Carbonyl group
- Organic oxygen compound
- Organic nitrogen compound
- Organooxygen compound
- Hydrocarbon derivative
- 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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Not Available | 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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4-[3-[3-[Bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]indol-1-yl]butanoic acid,2TMS,isomer #1 | CC(C)CC1=CC=C(C(C2=CC=C(CC(C)C)C=C2)N(C2=CC=CC(C(=O)C3=CN(CCCC(=O)O[Si](C)(C)C)C4=CC=CC=C34)=C2)[Si](C)(C)C)C=C1 | 4685.1 | Semi standard non polar | 33892256 | 4-[3-[3-[Bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]indol-1-yl]butanoic acid,2TMS,isomer #1 | CC(C)CC1=CC=C(C(C2=CC=C(CC(C)C)C=C2)N(C2=CC=CC(C(=O)C3=CN(CCCC(=O)O[Si](C)(C)C)C4=CC=CC=C34)=C2)[Si](C)(C)C)C=C1 | 3794.0 | Standard non polar | 33892256 | 4-[3-[3-[Bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]indol-1-yl]butanoic acid,2TMS,isomer #1 | CC(C)CC1=CC=C(C(C2=CC=C(CC(C)C)C=C2)N(C2=CC=CC(C(=O)C3=CN(CCCC(=O)O[Si](C)(C)C)C4=CC=CC=C34)=C2)[Si](C)(C)C)C=C1 | 5502.7 | Standard polar | 33892256 | 4-[3-[3-[Bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]indol-1-yl]butanoic acid,2TBDMS,isomer #1 | CC(C)CC1=CC=C(C(C2=CC=C(CC(C)C)C=C2)N(C2=CC=CC(C(=O)C3=CN(CCCC(=O)O[Si](C)(C)C(C)(C)C)C4=CC=CC=C34)=C2)[Si](C)(C)C(C)(C)C)C=C1 | 5130.2 | Semi standard non polar | 33892256 | 4-[3-[3-[Bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]indol-1-yl]butanoic acid,2TBDMS,isomer #1 | CC(C)CC1=CC=C(C(C2=CC=C(CC(C)C)C=C2)N(C2=CC=CC(C(=O)C3=CN(CCCC(=O)O[Si](C)(C)C(C)(C)C)C4=CC=CC=C34)=C2)[Si](C)(C)C(C)(C)C)C=C1 | 4116.2 | Standard non polar | 33892256 | 4-[3-[3-[Bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]indol-1-yl]butanoic acid,2TBDMS,isomer #1 | CC(C)CC1=CC=C(C(C2=CC=C(CC(C)C)C=C2)N(C2=CC=CC(C(=O)C3=CN(CCCC(=O)O[Si](C)(C)C(C)(C)C)C4=CC=CC=C34)=C2)[Si](C)(C)C(C)(C)C)C=C1 | 5525.7 | 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 - 4-[3-[3-[Bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]indol-1-yl]butanoic acid GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-[3-[3-[Bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]indol-1-yl]butanoic acid GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-[3-[3-[Bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]indol-1-yl]butanoic acid GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-[3-[3-[Bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]indol-1-yl]butanoic acid GC-MS (TBDMS_1_2) - 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 - 4-[3-[3-[Bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]indol-1-yl]butanoic acid 10V, Positive-QTOF | splash10-0udi-0032069000-dc0257c0568dc4205917 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-[3-[3-[Bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]indol-1-yl]butanoic acid 20V, Positive-QTOF | splash10-004i-0290010000-fc5257bbc5621a81e44a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-[3-[3-[Bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]indol-1-yl]butanoic acid 40V, Positive-QTOF | splash10-0007-4591000000-6b49f16b392d6ac8a964 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-[3-[3-[Bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]indol-1-yl]butanoic acid 10V, Negative-QTOF | splash10-03dj-0010090000-a184951836e792c20554 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-[3-[3-[Bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]indol-1-yl]butanoic acid 20V, Negative-QTOF | splash10-03di-0010090000-8d0f95ba9589384c6a5d | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-[3-[3-[Bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]indol-1-yl]butanoic acid 40V, Negative-QTOF | splash10-004i-0119310000-23435ad8a95c573b7fb0 | 2021-10-12 | Wishart Lab | View Spectrum |
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