| Record Information |
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| Version | 5.0 |
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| Status | Detected but not Quantified |
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| Creation Date | 2021-09-10 22:12:15 UTC |
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| Update Date | 2021-10-01 18:49:14 UTC |
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| HMDB ID | HMDB0245099 |
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| Secondary Accession Numbers | None |
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| Metabolite Identification |
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| Common Name | 2-Deoxy-D-ribose |
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| Description | 2-deoxypentose belongs to the class of organic compounds known as beta-hydroxy aldehydes. These are organic compounds containing an aldehyde substituted with a hydroxy group on the second carbon atom. Based on a literature review very few articles have been published on 2-deoxypentose. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-deoxy-d-ribose is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Deoxy-D-ribose 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/C5H10O4/c6-2-1-4(8)5(9)3-7/h2,4-5,7-9H,1,3H2 |
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| Synonyms | | Value | Source |
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| 3,4,5-Trihydroxypentanal | ChEBI | | Deoxyribose | MetaCyc, MeSH | | 2-Deoxyribose | MetaCyc, MeSH | | 2-Deoxy-D-ribose | MetaCyc | | 2 Deoxyribose | MeSH |
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| Chemical Formula | C5H10O4 |
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| Average Molecular Weight | 134.131 |
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| Monoisotopic Molecular Weight | 134.057908802 |
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| IUPAC Name | 3,4,5-trihydroxypentanal |
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| Traditional Name | 3,4,5-trihydroxypentanal |
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| CAS Registry Number | Not Available |
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| SMILES | OCC(O)C(O)CC=O |
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| InChI Identifier | InChI=1S/C5H10O4/c6-2-1-4(8)5(9)3-7/h2,4-5,7-9H,1,3H2 |
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| InChI Key | ASJSAQIRZKANQN-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as beta-hydroxy aldehydes. These are organic compounds containing an aldehyde substituted with a hydroxy group on the second carbon atom. |
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| Kingdom | Organic compounds |
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| Super Class | Organic oxygen compounds |
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| Class | Organooxygen compounds |
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| Sub Class | Carbonyl compounds |
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| Direct Parent | Beta-hydroxy aldehydes |
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| Alternative Parents | |
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| Substituents | - Beta-hydroxy aldehyde
- Alpha-hydrogen aldehyde
- Secondary alcohol
- Polyol
- Organic oxide
- Hydrocarbon derivative
- Short-chain aldehyde
- Primary alcohol
- Alcohol
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic compounds |
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| External Descriptors | |
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| Ontology |
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| Physiological effect | Not Available |
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| Disposition | Not Available |
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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 Retention Times Underivatized| Chromatographic Method | Retention Time | Reference |
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| Predicted by Siyang on May 30, 2022 | 9.0097 minutes | 33406817 | | Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid | 601.3 seconds | 40023050 | | Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid | 305.7 seconds | 40023050 | | Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid | 50.2 seconds | 40023050 | | Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid | 184.1 seconds | 40023050 | | RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid | 53.7 seconds | 40023050 | | Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid | 272.3 seconds | 40023050 | | BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid | 244.0 seconds | 40023050 | | HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate) | 496.6 seconds | 40023050 | | UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid | 568.9 seconds | 40023050 | | BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid | 38.8 seconds | 40023050 | | UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid | 775.2 seconds | 40023050 | | SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid | 188.5 seconds | 40023050 | | RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid | 225.0 seconds | 40023050 | | MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate | 601.9 seconds | 40023050 | | KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA | 306.0 seconds | 40023050 | | Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water | 301.5 seconds | 40023050 |
Predicted Kovats Retention IndicesUnderivatizedDerivatized| Derivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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| 2-Deoxy-D-ribose,4TMS,isomer #1 | C[Si](C)(C)OC=CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C | 1627.9 | Semi standard non polar | 33892256 | | 2-Deoxy-D-ribose,4TMS,isomer #1 | C[Si](C)(C)OC=CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C | 1597.3 | Standard non polar | 33892256 | | 2-Deoxy-D-ribose,4TMS,isomer #1 | C[Si](C)(C)OC=CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C | 1559.1 | Standard polar | 33892256 | | 2-Deoxy-D-ribose,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC=CC(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2442.1 | Semi standard non polar | 33892256 | | 2-Deoxy-D-ribose,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC=CC(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2354.3 | Standard non polar | 33892256 | | 2-Deoxy-D-ribose,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC=CC(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2023.8 | Standard polar | 33892256 |
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| GC-MS Spectra| Spectrum Type | Description | Splash Key | Deposition Date | Source | View |
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| Predicted GC-MS | Predicted GC-MS Spectrum - 3,4,5-trihydroxypentanal GC-MS (Non-derivatized) - 70eV, Positive | splash10-0229-9100000000-5f8fe6400a4de18a43be | 2018-04-09 | Wishart Lab | View Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - 3,4,5-trihydroxypentanal GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - 3,4,5-trihydroxypentanal GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - 3,4,5-trihydroxypentanal GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - 3,4,5-trihydroxypentanal GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - 3,4,5-trihydroxypentanal GC-MS (TMS_1_4) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - 3,4,5-trihydroxypentanal GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - 3,4,5-trihydroxypentanal GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - 3,4,5-trihydroxypentanal GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - 3,4,5-trihydroxypentanal GC-MS (TMS_2_4) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - 3,4,5-trihydroxypentanal GC-MS (TMS_2_5) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - 3,4,5-trihydroxypentanal GC-MS (TMS_2_6) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - 3,4,5-trihydroxypentanal GC-MS (TMS_3_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - 3,4,5-trihydroxypentanal GC-MS (TMS_3_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - 3,4,5-trihydroxypentanal GC-MS (TMS_3_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - 3,4,5-trihydroxypentanal GC-MS (TMS_3_4) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - 3,4,5-trihydroxypentanal GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - 3,4,5-trihydroxypentanal GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - 3,4,5-trihydroxypentanal GC-MS (TBDMS_1_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - 3,4,5-trihydroxypentanal GC-MS (TBDMS_1_4) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - 3,4,5-trihydroxypentanal GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - 3,4,5-trihydroxypentanal GC-MS (TBDMS_2_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - 3,4,5-trihydroxypentanal GC-MS (TBDMS_2_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - 3,4,5-trihydroxypentanal GC-MS (TBDMS_2_4) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - 3,4,5-trihydroxypentanal GC-MS (TBDMS_2_5) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum |
MS/MS Spectra| Spectrum Type | Description | Splash Key | Deposition Date | Source | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Deoxy-D-ribose 10V, Positive-QTOF | splash10-00kr-2900000000-7212141e75dc5de8abb7 | 2018-04-06 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Deoxy-D-ribose 20V, Positive-QTOF | splash10-0005-9200000000-6a5c150bef435788752e | 2018-04-06 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Deoxy-D-ribose 40V, Positive-QTOF | splash10-052e-9000000000-31a09e36b22561688faf | 2018-04-06 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Deoxy-D-ribose 10V, Negative-QTOF | splash10-001i-3900000000-625c983cf45fad5e7074 | 2018-04-06 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Deoxy-D-ribose 20V, Negative-QTOF | splash10-0006-9300000000-d8aff4708d60e03edd1e | 2018-04-06 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Deoxy-D-ribose 40V, Negative-QTOF | splash10-0006-9000000000-e7e5ef9e90be1c01e130 | 2018-04-06 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Deoxy-D-ribose 10V, Positive-QTOF | splash10-00re-9100000000-74b5bed30f625344268e | 2021-10-12 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Deoxy-D-ribose 20V, Positive-QTOF | splash10-0005-9000000000-5892767696756a22ae46 | 2021-10-12 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Deoxy-D-ribose 40V, Positive-QTOF | splash10-0007-9000000000-0489ca73c910ac07f36e | 2021-10-12 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Deoxy-D-ribose 10V, Negative-QTOF | splash10-05ac-9400000000-ae2841d840c9c0fd74f2 | 2021-10-12 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Deoxy-D-ribose 20V, Negative-QTOF | splash10-052f-9000000000-f1f804aad64019dd8d53 | 2021-10-12 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Deoxy-D-ribose 40V, Negative-QTOF | splash10-0006-9000000000-d16d81942f2c6df759ea | 2021-10-12 | Wishart Lab | View Spectrum |
NMR Spectra| Spectrum Type | Description | Deposition Date | Source | View |
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| Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum |
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