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 07:00:01 UTC |
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Update Date | 2021-09-26 23:01:13 UTC |
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HMDB ID | HMDB0250028 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 9-(trans-4-Hydroxy-2-buten-1-yl)adenine |
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Description | 4-(6-amino-9H-purin-9-yl)but-2-en-1-ol belongs to the class of organic compounds known as 6-aminopurines. These are purines that carry an amino group at position 6. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring. Based on a literature review very few articles have been published on 4-(6-amino-9H-purin-9-yl)but-2-en-1-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 9-(trans-4-hydroxy-2-buten-1-yl)adenine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 9-(trans-4-Hydroxy-2-buten-1-yl)adenine 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 | InChI=1S/C9H11N5O/c10-8-7-9(12-5-11-8)14(6-13-7)3-1-2-4-15/h1-2,5-6,15H,3-4H2,(H2,10,11,12) |
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Synonyms | Value | Source |
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9-(4-Hydroxy-2-buten-1-yl)adenine | MeSH |
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Chemical Formula | C9H11N5O |
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Average Molecular Weight | 205.221 |
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Monoisotopic Molecular Weight | 205.096359994 |
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IUPAC Name | 4-(6-amino-9H-purin-9-yl)but-2-en-1-ol |
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Traditional Name | 4-(6-aminopurin-9-yl)but-2-en-1-ol |
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CAS Registry Number | Not Available |
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SMILES | NC1=NC=NC2=C1N=CN2CC=CCO |
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InChI Identifier | InChI=1S/C9H11N5O/c10-8-7-9(12-5-11-8)14(6-13-7)3-1-2-4-15/h1-2,5-6,15H,3-4H2,(H2,10,11,12) |
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InChI Key | DYLIWHYUXAJDOJ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 6-aminopurines. These are purines that carry an amino group at position 6. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Imidazopyrimidines |
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Sub Class | Purines and purine derivatives |
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Direct Parent | 6-aminopurines |
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Alternative Parents | |
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Substituents | - 6-aminopurine
- Aminopyrimidine
- Imidolactam
- Pyrimidine
- N-substituted imidazole
- Heteroaromatic compound
- Imidazole
- Azole
- Azacycle
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Primary amine
- Primary alcohol
- Organooxygen compound
- Organonitrogen compound
- Amine
- Alcohol
- 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]+ | 138.019 | 30932474 | DeepCCS | [M-H]- | 135.623 | 30932474 | DeepCCS | [M-2H]- | 170.773 | 30932474 | DeepCCS | [M+Na]+ | 145.232 | 30932474 |
Predicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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9-(trans-4-Hydroxy-2-buten-1-yl)adenine,2TMS,isomer #1 | C[Si](C)(C)NC1=NC=NC2=C1N=CN2CC=CCO[Si](C)(C)C | 2315.9 | Semi standard non polar | 33892256 | 9-(trans-4-Hydroxy-2-buten-1-yl)adenine,2TMS,isomer #1 | C[Si](C)(C)NC1=NC=NC2=C1N=CN2CC=CCO[Si](C)(C)C | 2296.2 | Standard non polar | 33892256 | 9-(trans-4-Hydroxy-2-buten-1-yl)adenine,2TMS,isomer #1 | C[Si](C)(C)NC1=NC=NC2=C1N=CN2CC=CCO[Si](C)(C)C | 3341.7 | Standard polar | 33892256 | 9-(trans-4-Hydroxy-2-buten-1-yl)adenine,2TMS,isomer #2 | C[Si](C)(C)N(C1=NC=NC2=C1N=CN2CC=CCO)[Si](C)(C)C | 2307.4 | Semi standard non polar | 33892256 | 9-(trans-4-Hydroxy-2-buten-1-yl)adenine,2TMS,isomer #2 | C[Si](C)(C)N(C1=NC=NC2=C1N=CN2CC=CCO)[Si](C)(C)C | 2438.3 | Standard non polar | 33892256 | 9-(trans-4-Hydroxy-2-buten-1-yl)adenine,2TMS,isomer #2 | C[Si](C)(C)N(C1=NC=NC2=C1N=CN2CC=CCO)[Si](C)(C)C | 3275.9 | Standard polar | 33892256 | 9-(trans-4-Hydroxy-2-buten-1-yl)adenine,3TMS,isomer #1 | C[Si](C)(C)OCC=CCN1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21 | 2291.2 | Semi standard non polar | 33892256 | 9-(trans-4-Hydroxy-2-buten-1-yl)adenine,3TMS,isomer #1 | C[Si](C)(C)OCC=CCN1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21 | 2412.7 | Standard non polar | 33892256 | 9-(trans-4-Hydroxy-2-buten-1-yl)adenine,3TMS,isomer #1 | C[Si](C)(C)OCC=CCN1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21 | 2847.0 | Standard polar | 33892256 | 9-(trans-4-Hydroxy-2-buten-1-yl)adenine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2CC=CCO[Si](C)(C)C(C)(C)C | 2693.9 | Semi standard non polar | 33892256 | 9-(trans-4-Hydroxy-2-buten-1-yl)adenine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2CC=CCO[Si](C)(C)C(C)(C)C | 2749.0 | Standard non polar | 33892256 | 9-(trans-4-Hydroxy-2-buten-1-yl)adenine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2CC=CCO[Si](C)(C)C(C)(C)C | 3389.3 | Standard polar | 33892256 | 9-(trans-4-Hydroxy-2-buten-1-yl)adenine,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1N=CN2CC=CCO)[Si](C)(C)C(C)(C)C | 2681.4 | Semi standard non polar | 33892256 | 9-(trans-4-Hydroxy-2-buten-1-yl)adenine,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1N=CN2CC=CCO)[Si](C)(C)C(C)(C)C | 2866.7 | Standard non polar | 33892256 | 9-(trans-4-Hydroxy-2-buten-1-yl)adenine,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1N=CN2CC=CCO)[Si](C)(C)C(C)(C)C | 3266.2 | Standard polar | 33892256 | 9-(trans-4-Hydroxy-2-buten-1-yl)adenine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCC=CCN1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21 | 2838.1 | Semi standard non polar | 33892256 | 9-(trans-4-Hydroxy-2-buten-1-yl)adenine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCC=CCN1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21 | 3081.9 | Standard non polar | 33892256 | 9-(trans-4-Hydroxy-2-buten-1-yl)adenine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCC=CCN1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21 | 3011.4 | 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 - 9-(trans-4-Hydroxy-2-buten-1-yl)adenine GC-MS (Non-derivatized) - 70eV, Positive | splash10-004r-2900000000-9e3a08670ff81beee2cf | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 9-(trans-4-Hydroxy-2-buten-1-yl)adenine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 9-(trans-4-Hydroxy-2-buten-1-yl)adenine GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 9-(trans-4-Hydroxy-2-buten-1-yl)adenine GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 9-(trans-4-Hydroxy-2-buten-1-yl)adenine GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 9-(trans-4-Hydroxy-2-buten-1-yl)adenine GC-MS (TBDMS_1_2) - 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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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9-(trans-4-Hydroxy-2-buten-1-yl)adenine 10V, Positive-QTOF | splash10-0a4i-0190000000-76e6d94250a3f2dc2fb9 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9-(trans-4-Hydroxy-2-buten-1-yl)adenine 20V, Positive-QTOF | splash10-000i-0920000000-8a03a9db104527537ccb | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9-(trans-4-Hydroxy-2-buten-1-yl)adenine 40V, Positive-QTOF | splash10-066r-2900000000-2b9aded8ce4d1c537f68 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9-(trans-4-Hydroxy-2-buten-1-yl)adenine 10V, Negative-QTOF | splash10-001i-0900000000-fa92c7f20c19d2f6e535 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9-(trans-4-Hydroxy-2-buten-1-yl)adenine 20V, Negative-QTOF | splash10-001i-0900000000-7db6090c0238a3d40964 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9-(trans-4-Hydroxy-2-buten-1-yl)adenine 40V, Negative-QTOF | splash10-053r-2900000000-fddaf6a03e08abd6eb2c | 2021-10-12 | Wishart Lab | View Spectrum |
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