| Record Information |
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| Version | 5.0 |
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| Status | Expected but not Quantified |
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| Creation Date | 2012-09-06 15:16:52 UTC |
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| Update Date | 2022-03-07 02:51:58 UTC |
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| HMDB ID | HMDB0015408 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | Bismuth Subsalicylate |
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| Description | Bismuth Subsalicylate, also known as pink bismuth or pepto-bismol, belongs to the class of organic compounds known as benzenoids. These are aromatic compounds containing one or more benzene rings. Bismuth Subsalicylate is a drug which is used to treat nausea, heartburn, indigestion, upset stomach, diarrhea, and other temporary discomforts of the stomach and gastrointestinal tract. Bismuth Subsalicylate is an extremely weak basic (essentially neutral) compound (based on its pKa). A bismuth salt of salicylic acid. |
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| Structure | O[Bi]1OC(=O)C2=CC=CC=C2O1 InChI=1S/C7H6O3.Bi.H2O/c8-6-4-2-1-3-5(6)7(9)10;;/h1-4,8H,(H,9,10);;1H2/q;+3;/p-3 |
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| Synonyms | | Value | Source |
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| 2-Hydroxy-benzo[1,3,2]dioxabismin-4-one | ChEBI | | Basic bismuth salicylate | ChEBI | | Bismuth oxide salicylate | ChEBI | | Bismuth oxysalicylate | ChEBI | | Pink bismuth | ChEBI | | Wismutsubsalicylat | ChEBI | | Pepto-bismol | Kegg | | Basic bismuth salicylic acid | Generator | | Bismuth oxide salicylic acid | Generator | | Bismuth oxysalicylic acid | Generator | | Bismuth subsalicylic acid | Generator | | Bismuth | HMDB | | Bismuth(III) subsalicylate | HMDB | | Bismuthi subsalicylas | HMDB | | Bismutum subsalicylicum | HMDB | | Trigastronol | HMDB | | Kaopectate | HMDB | | Subsalicylate bismuth | HMDB | | Helidac | HMDB |
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| Chemical Formula | C7H5BiO4 |
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| Average Molecular Weight | 362.0926 |
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| Monoisotopic Molecular Weight | 361.999166889 |
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| IUPAC Name | 2-hydroxy-2H,4H-benzo[d]1,3-dioxa-2-bismacyclohexan-4-one |
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| Traditional Name | pepto-bismol |
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| CAS Registry Number | 14882-18-9 |
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| SMILES | O[Bi]1OC(=O)C2=CC=CC=C2O1 |
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| InChI Identifier | InChI=1S/C7H6O3.Bi.H2O/c8-6-4-2-1-3-5(6)7(9)10;;/h1-4,8H,(H,9,10);;1H2/q;+3;/p-3 |
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| InChI Key | ZREIPSZUJIFJNP-UHFFFAOYSA-K |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as benzenoids. These are aromatic compounds containing one or more benzene rings. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Not Available |
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| Sub Class | Not Available |
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| Direct Parent | Benzenoids |
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| Alternative Parents | |
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| Substituents | - Benzenoid
- Carboxylic acid salt
- Oxacycle
- Organic metal salt
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Metalloheterocycle
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organic salt
- Organooxygen compound
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic 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 | |
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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 | Solid |
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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 | 59.7 g/L | 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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| AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid | 47.4 seconds | 40023050 | | Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid | 1529.5 seconds | 40023050 | | Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid | 398.7 seconds | 40023050 | | Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid | 131.7 seconds | 40023050 | | Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid | 250.7 seconds | 40023050 | | RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid | 124.9 seconds | 40023050 | | Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid | 399.7 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 | 491.0 seconds | 40023050 | | HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate) | 185.6 seconds | 40023050 | | UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid | 893.8 seconds | 40023050 | | BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid | 337.1 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 | 1090.1 seconds | 40023050 | | SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid | 281.9 seconds | 40023050 | | RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid | 346.3 seconds | 40023050 | | MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate | 509.6 seconds | 40023050 | | KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA | 282.7 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 | 139.1 seconds | 40023050 |
Predicted Kovats Retention IndicesUnderivatized |
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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 - Bismuth Subsalicylate GC-MS (Non-derivatized) - 70eV, Positive | splash10-03di-0109000000-0b549b564332c3fb7da9 | 2017-09-01 | Wishart Lab | View Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - Bismuth Subsalicylate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | 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 - Bismuth Subsalicylate 10V, Positive-QTOF | splash10-014i-0009000000-034d5cac9226ccb84256 | 2016-08-03 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bismuth Subsalicylate 20V, Positive-QTOF | splash10-014i-0009000000-034d5cac9226ccb84256 | 2016-08-03 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bismuth Subsalicylate 40V, Positive-QTOF | splash10-014i-0009000000-034d5cac9226ccb84256 | 2016-08-03 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bismuth Subsalicylate 10V, Negative-QTOF | splash10-014i-0009000000-7fc5ca2161c8644ffae1 | 2016-08-03 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bismuth Subsalicylate 20V, Negative-QTOF | splash10-014i-0009000000-7fc5ca2161c8644ffae1 | 2016-08-03 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bismuth Subsalicylate 40V, Negative-QTOF | splash10-014i-0009000000-7fc5ca2161c8644ffae1 | 2016-08-03 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bismuth Subsalicylate 10V, Positive-QTOF | splash10-03di-0009000000-9827189cbe92c1d01cb7 | 2021-10-11 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bismuth Subsalicylate 20V, Positive-QTOF | splash10-03di-0009000000-cf7453f9aff9fc743ca4 | 2021-10-11 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bismuth Subsalicylate 40V, Positive-QTOF | splash10-0uxr-9102000000-c4a7cf418f7b1715ec24 | 2021-10-11 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bismuth Subsalicylate 10V, Negative-QTOF | splash10-03di-0009000000-3e960f4ddf60359d410d | 2021-10-11 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bismuth Subsalicylate 20V, Negative-QTOF | splash10-03di-0009000000-0fbec727b56a5dc258c4 | 2021-10-11 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bismuth Subsalicylate 40V, Negative-QTOF | splash10-0006-0092000000-f2c3c522dc7825f6f079 | 2021-10-11 | 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) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
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