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 01:50:14 UTC |
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Update Date | 2021-09-26 22:58:48 UTC |
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HMDB ID | HMDB0248488 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Antimycin A |
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Description | Antimycin A belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated. Based on a literature review very few articles have been published on Antimycin A. This compound has been identified in human blood as reported by (PMID: 31557052 ). Antimycin a is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Antimycin A 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 | CCCCCCC1C(OC(=O)CC(C)C)C(C)OC(=O)C(NC(=O)C2=CC=CC(NC=O)=C2O)C(C)OC1=O InChI=1S/C28H40N2O9/c1-6-7-8-9-11-20-25(39-22(32)14-16(2)3)18(5)38-28(36)23(17(4)37-27(20)35)30-26(34)19-12-10-13-21(24(19)33)29-15-31/h10,12-13,15-18,20,23,25,33H,6-9,11,14H2,1-5H3,(H,29,31)(H,30,34) |
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Synonyms | Value | Source |
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N-{7-hexyl-4,9-dimethyl-8-[(3-methylbutanoyl)oxy]-2,6-dioxo-1,5-dioxonan-3-yl}-2-hydroxy-3-[(hydroxymethylidene)amino]benzene-1-carboximidate | HMDB | Antimycin a | MeSH |
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Chemical Formula | C28H40N2O9 |
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Average Molecular Weight | 548.633 |
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Monoisotopic Molecular Weight | 548.273380876 |
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IUPAC Name | 3-(3-formamido-2-hydroxybenzamido)-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl 3-methylbutanoate |
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Traditional Name | antimycin A |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCC1C(OC(=O)CC(C)C)C(C)OC(=O)C(NC(=O)C2=CC=CC(NC=O)=C2O)C(C)OC1=O |
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InChI Identifier | InChI=1S/C28H40N2O9/c1-6-7-8-9-11-20-25(39-22(32)14-16(2)3)18(5)38-28(36)23(17(4)37-27(20)35)30-26(34)19-12-10-13-21(24(19)33)29-15-31/h10,12-13,15-18,20,23,25,33H,6-9,11,14H2,1-5H3,(H,29,31)(H,30,34) |
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InChI Key | UIFFUZWRFRDZJC-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated. |
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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 | Benzoic acids and derivatives |
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Direct Parent | Acylaminobenzoic acid and derivatives |
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Alternative Parents | |
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Substituents | - Alpha-amino acid ester
- Acylaminobenzoic acid or derivatives
- N-acyl-alpha amino acid or derivatives
- Alpha-amino acid or derivatives
- Salicylamide
- Salicylic acid or derivatives
- Benzamide
- Anilide
- Tricarboxylic acid or derivatives
- Benzoyl
- N-arylamide
- 1-hydroxy-4-unsubstituted benzenoid
- Fatty acid ester
- Phenol
- Fatty acyl
- Vinylogous acid
- Carboxamide group
- Carboxylic acid ester
- Lactone
- Secondary carboxylic acid amide
- Oxacycle
- Carboxylic acid derivative
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organic oxygen compound
- Organic nitrogen compound
- Carbonyl group
- Organic oxide
- Organonitrogen compound
- Organooxygen compound
- Organopnictogen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | |
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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 | | Show more...
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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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Antimycin A,2TMS,isomer #1 | CCCCCCC1C(=O)OC(C)C(N(C(=O)C2=CC=CC(NC=O)=C2O[Si](C)(C)C)[Si](C)(C)C)C(=O)OC(C)C1OC(=O)CC(C)C | 4018.0 | Semi standard non polar | 33892256 | Antimycin A,2TMS,isomer #1 | CCCCCCC1C(=O)OC(C)C(N(C(=O)C2=CC=CC(NC=O)=C2O[Si](C)(C)C)[Si](C)(C)C)C(=O)OC(C)C1OC(=O)CC(C)C | 3793.0 | Standard non polar | 33892256 | Antimycin A,2TMS,isomer #1 | CCCCCCC1C(=O)OC(C)C(N(C(=O)C2=CC=CC(NC=O)=C2O[Si](C)(C)C)[Si](C)(C)C)C(=O)OC(C)C1OC(=O)CC(C)C | 5067.5 | Standard polar | 33892256 | Antimycin A,2TMS,isomer #2 | CCCCCCC1C(=O)OC(C)C(NC(=O)C2=CC=CC(N(C=O)[Si](C)(C)C)=C2O[Si](C)(C)C)C(=O)OC(C)C1OC(=O)CC(C)C | 3993.2 | Semi standard non polar | 33892256 | Antimycin A,2TMS,isomer #2 | CCCCCCC1C(=O)OC(C)C(NC(=O)C2=CC=CC(N(C=O)[Si](C)(C)C)=C2O[Si](C)(C)C)C(=O)OC(C)C1OC(=O)CC(C)C | 3812.4 | Standard non polar | 33892256 | Antimycin A,2TMS,isomer #2 | CCCCCCC1C(=O)OC(C)C(NC(=O)C2=CC=CC(N(C=O)[Si](C)(C)C)=C2O[Si](C)(C)C)C(=O)OC(C)C1OC(=O)CC(C)C | 5012.9 | Standard polar | 33892256 | Antimycin A,2TMS,isomer #3 | CCCCCCC1C(=O)OC(C)C(N(C(=O)C2=CC=CC(N(C=O)[Si](C)(C)C)=C2O)[Si](C)(C)C)C(=O)OC(C)C1OC(=O)CC(C)C | 3810.2 | Semi standard non polar | 33892256 | Antimycin A,2TMS,isomer #3 | CCCCCCC1C(=O)OC(C)C(N(C(=O)C2=CC=CC(N(C=O)[Si](C)(C)C)=C2O)[Si](C)(C)C)C(=O)OC(C)C1OC(=O)CC(C)C | 3799.2 | Standard non polar | 33892256 | Antimycin A,2TMS,isomer #3 | CCCCCCC1C(=O)OC(C)C(N(C(=O)C2=CC=CC(N(C=O)[Si](C)(C)C)=C2O)[Si](C)(C)C)C(=O)OC(C)C1OC(=O)CC(C)C | 4899.0 | Standard polar | 33892256 | Antimycin A,3TMS,isomer #1 | CCCCCCC1C(=O)OC(C)C(N(C(=O)C2=CC=CC(N(C=O)[Si](C)(C)C)=C2O[Si](C)(C)C)[Si](C)(C)C)C(=O)OC(C)C1OC(=O)CC(C)C | 3874.4 | Semi standard non polar | 33892256 | Antimycin A,3TMS,isomer #1 | CCCCCCC1C(=O)OC(C)C(N(C(=O)C2=CC=CC(N(C=O)[Si](C)(C)C)=C2O[Si](C)(C)C)[Si](C)(C)C)C(=O)OC(C)C1OC(=O)CC(C)C | 3840.8 | Standard non polar | 33892256 | Antimycin A,3TMS,isomer #1 | CCCCCCC1C(=O)OC(C)C(N(C(=O)C2=CC=CC(N(C=O)[Si](C)(C)C)=C2O[Si](C)(C)C)[Si](C)(C)C)C(=O)OC(C)C1OC(=O)CC(C)C | 4653.5 | Standard polar | 33892256 | Antimycin A,2TBDMS,isomer #1 | CCCCCCC1C(=O)OC(C)C(N(C(=O)C2=CC=CC(NC=O)=C2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)OC(C)C1OC(=O)CC(C)C | 4416.8 | Semi standard non polar | 33892256 | Antimycin A,2TBDMS,isomer #1 | CCCCCCC1C(=O)OC(C)C(N(C(=O)C2=CC=CC(NC=O)=C2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)OC(C)C1OC(=O)CC(C)C | 4147.9 | Standard non polar | 33892256 | Antimycin A,2TBDMS,isomer #1 | CCCCCCC1C(=O)OC(C)C(N(C(=O)C2=CC=CC(NC=O)=C2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)OC(C)C1OC(=O)CC(C)C | 5081.2 | Standard polar | 33892256 | Antimycin A,2TBDMS,isomer #2 | CCCCCCC1C(=O)OC(C)C(NC(=O)C2=CC=CC(N(C=O)[Si](C)(C)C(C)(C)C)=C2O[Si](C)(C)C(C)(C)C)C(=O)OC(C)C1OC(=O)CC(C)C | 4335.0 | Semi standard non polar | 33892256 | Antimycin A,2TBDMS,isomer #2 | CCCCCCC1C(=O)OC(C)C(NC(=O)C2=CC=CC(N(C=O)[Si](C)(C)C(C)(C)C)=C2O[Si](C)(C)C(C)(C)C)C(=O)OC(C)C1OC(=O)CC(C)C | 4143.7 | Standard non polar | 33892256 | Antimycin A,2TBDMS,isomer #2 | CCCCCCC1C(=O)OC(C)C(NC(=O)C2=CC=CC(N(C=O)[Si](C)(C)C(C)(C)C)=C2O[Si](C)(C)C(C)(C)C)C(=O)OC(C)C1OC(=O)CC(C)C | 5077.3 | Standard polar | 33892256 | Antimycin A,2TBDMS,isomer #3 | CCCCCCC1C(=O)OC(C)C(N(C(=O)C2=CC=CC(N(C=O)[Si](C)(C)C(C)(C)C)=C2O)[Si](C)(C)C(C)(C)C)C(=O)OC(C)C1OC(=O)CC(C)C | 4232.9 | Semi standard non polar | 33892256 | Antimycin A,2TBDMS,isomer #3 | CCCCCCC1C(=O)OC(C)C(N(C(=O)C2=CC=CC(N(C=O)[Si](C)(C)C(C)(C)C)=C2O)[Si](C)(C)C(C)(C)C)C(=O)OC(C)C1OC(=O)CC(C)C | 4132.0 | Standard non polar | 33892256 | Antimycin A,2TBDMS,isomer #3 | CCCCCCC1C(=O)OC(C)C(N(C(=O)C2=CC=CC(N(C=O)[Si](C)(C)C(C)(C)C)=C2O)[Si](C)(C)C(C)(C)C)C(=O)OC(C)C1OC(=O)CC(C)C | 4959.2 | Standard polar | 33892256 | Antimycin A,3TBDMS,isomer #1 | CCCCCCC1C(=O)OC(C)C(N(C(=O)C2=CC=CC(N(C=O)[Si](C)(C)C(C)(C)C)=C2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)OC(C)C1OC(=O)CC(C)C | 4409.9 | Semi standard non polar | 33892256 | Antimycin A,3TBDMS,isomer #1 | CCCCCCC1C(=O)OC(C)C(N(C(=O)C2=CC=CC(N(C=O)[Si](C)(C)C(C)(C)C)=C2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)OC(C)C1OC(=O)CC(C)C | 4320.2 | Standard non polar | 33892256 | Antimycin A,3TBDMS,isomer #1 | CCCCCCC1C(=O)OC(C)C(N(C(=O)C2=CC=CC(N(C=O)[Si](C)(C)C(C)(C)C)=C2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)OC(C)C1OC(=O)CC(C)C | 4761.0 | Standard polar | 33892256 |
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Spectra |
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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 - Antimycin A GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Antimycin A GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Antimycin A GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Antimycin A GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Antimycin A GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Antimycin A GC-MS (TBDMS_1_3) - 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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Experimental LC-MS/MS | LC-MS/MS Spectrum - Antimycin A 40V, Negative-QTOF | splash10-0006-0900000000-be0a5df9a6a3d546a225 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Antimycin A 20V, Negative-QTOF | splash10-0hft-0490100000-da702b1608e13566ff01 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Antimycin A 10V, Negative-QTOF | splash10-0002-0190180000-5545b4f97aa516fff94c | 2021-09-20 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Antimycin A 10V, Positive-QTOF | splash10-0002-1601790000-88442a36daeeb711d0a3 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Antimycin A 20V, Positive-QTOF | splash10-03dr-3900300000-1e7a9140da4b1671cb42 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Antimycin A 40V, Positive-QTOF | splash10-0006-9602100000-e2c7a8625c4d14160203 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Antimycin A 10V, Negative-QTOF | splash10-0002-0000390000-defa144f9ea9f9e14f40 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Antimycin A 20V, Negative-QTOF | splash10-0006-9201700000-f0a797266254aded2312 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Antimycin A 40V, Negative-QTOF | splash10-0006-9610000000-299092ffcb13b3cb8fb8 | 2021-10-12 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | Not Available |
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Blood | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details |
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Abnormal Concentrations |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | Not Available |
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KNApSAcK ID | C00016357 |
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Chemspider ID | 12032 |
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KEGG Compound ID | C11339 |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Antimycin A |
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METLIN ID | Not Available |
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PubChem Compound | 12550 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]
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