Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2013-06-15 17:14:05 UTC |
---|
Update Date | 2019-07-23 07:14:39 UTC |
---|
HMDB ID | HMDB0060589 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | Aminofurantoin |
---|
Description | Aminofurantoin is a metabolite of nitrofurantoin. Nitrofurantoin is an antibiotic which is marketed under the following brand names; Urifast 100mg (The BID Nitrofurantoin, Brand of Cipla Uro1)Niftran, Furadantin, Furabid, Macrobid, Macrodantin, Nitrofur Mac, Nitro Macro, Nifty-SR, Martifur-MR, Martifur-100 (in India), Urantoin, and Uvamin (in Middle East). It is usually used in treating urinary tract infection. It is often used against E. coli. (Wikipedia) |
---|
Structure | NC1=CC=C(O1)C=NN1CC(O)=NC1=O InChI=1S/C8H8N4O3/c9-6-2-1-5(15-6)3-10-12-4-7(13)11-8(12)14/h1-3H,4,9H2,(H,11,13,14) |
---|
Synonyms | Value | Source |
---|
1-(((5-Amino-2-furanyl)methylene)amino)-2,4-imidazolidinedione | HMDB | AFMAI | HMDB |
|
---|
Chemical Formula | C8H8N4O3 |
---|
Average Molecular Weight | 208.1741 |
---|
Monoisotopic Molecular Weight | 208.059640142 |
---|
IUPAC Name | 1-{[(5-aminofuran-2-yl)methylidene]amino}-4-hydroxy-2,5-dihydro-1H-imidazol-2-one |
---|
Traditional Name | 1-{[(5-aminofuran-2-yl)methylidene]amino}-4-hydroxy-5H-imidazol-2-one |
---|
CAS Registry Number | Not Available |
---|
SMILES | NC1=CC=C(O1)C=NN1CC(O)=NC1=O |
---|
InChI Identifier | InChI=1S/C8H8N4O3/c9-6-2-1-5(15-6)3-10-12-4-7(13)11-8(12)14/h1-3H,4,9H2,(H,11,13,14) |
---|
InChI Key | KLJOOBXQOIHZQM-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as hydantoins. These are heterocyclic compounds containing an imidazolidine substituted by ketone group at positions 2 and 4. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Azolidines |
---|
Sub Class | Imidazolidines |
---|
Direct Parent | Hydantoins |
---|
Alternative Parents | |
---|
Substituents | - Hydantoin
- Alpha-amino acid or derivatives
- Semicarbazone
- Dicarboximide
- Furan
- Heteroaromatic compound
- Semicarbazide
- Amino acid or derivatives
- Carbonic acid derivative
- Carboxylic acid derivative
- Oxacycle
- Azacycle
- Organonitrogen compound
- Amine
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic nitrogen compound
- Carbonyl group
- Organooxygen compound
- Primary amine
- Organic oxygen compound
- Aromatic heteromonocyclic compound
|
---|
Molecular Framework | Aromatic heteromonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
---|
Aminofurantoin,1TMS,isomer #1 | C[Si](C)(C)OC1=NC(=O)N(N=CC2=CC=C(N)O2)C1 | 2414.2 | Semi standard non polar | 33892256 | Aminofurantoin,1TMS,isomer #2 | C[Si](C)(C)NC1=CC=C(C=NN2CC(O)=NC2=O)O1 | 2518.6 | Semi standard non polar | 33892256 | Aminofurantoin,2TMS,isomer #1 | C[Si](C)(C)NC1=CC=C(C=NN2CC(O[Si](C)(C)C)=NC2=O)O1 | 2558.2 | Semi standard non polar | 33892256 | Aminofurantoin,2TMS,isomer #1 | C[Si](C)(C)NC1=CC=C(C=NN2CC(O[Si](C)(C)C)=NC2=O)O1 | 2356.8 | Standard non polar | 33892256 | Aminofurantoin,2TMS,isomer #1 | C[Si](C)(C)NC1=CC=C(C=NN2CC(O[Si](C)(C)C)=NC2=O)O1 | 4202.4 | Standard polar | 33892256 | Aminofurantoin,2TMS,isomer #2 | C[Si](C)(C)N(C1=CC=C(C=NN2CC(O)=NC2=O)O1)[Si](C)(C)C | 2463.7 | Semi standard non polar | 33892256 | Aminofurantoin,2TMS,isomer #2 | C[Si](C)(C)N(C1=CC=C(C=NN2CC(O)=NC2=O)O1)[Si](C)(C)C | 2363.8 | Standard non polar | 33892256 | Aminofurantoin,2TMS,isomer #2 | C[Si](C)(C)N(C1=CC=C(C=NN2CC(O)=NC2=O)O1)[Si](C)(C)C | 4021.0 | Standard polar | 33892256 | Aminofurantoin,3TMS,isomer #1 | C[Si](C)(C)OC1=NC(=O)N(N=CC2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)O2)C1 | 2442.6 | Semi standard non polar | 33892256 | Aminofurantoin,3TMS,isomer #1 | C[Si](C)(C)OC1=NC(=O)N(N=CC2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)O2)C1 | 2422.4 | Standard non polar | 33892256 | Aminofurantoin,3TMS,isomer #1 | C[Si](C)(C)OC1=NC(=O)N(N=CC2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)O2)C1 | 3987.9 | Standard polar | 33892256 | Aminofurantoin,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=NC(=O)N(N=CC2=CC=C(N)O2)C1 | 2641.8 | Semi standard non polar | 33892256 | Aminofurantoin,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)NC1=CC=C(C=NN2CC(O)=NC2=O)O1 | 2755.2 | Semi standard non polar | 33892256 | Aminofurantoin,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=CC=C(C=NN2CC(O[Si](C)(C)C(C)(C)C)=NC2=O)O1 | 2954.5 | Semi standard non polar | 33892256 | Aminofurantoin,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=CC=C(C=NN2CC(O[Si](C)(C)C(C)(C)C)=NC2=O)O1 | 2749.0 | Standard non polar | 33892256 | Aminofurantoin,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=CC=C(C=NN2CC(O[Si](C)(C)C(C)(C)C)=NC2=O)O1 | 4164.0 | Standard polar | 33892256 | Aminofurantoin,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N(C1=CC=C(C=NN2CC(O)=NC2=O)O1)[Si](C)(C)C(C)(C)C | 2847.6 | Semi standard non polar | 33892256 | Aminofurantoin,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N(C1=CC=C(C=NN2CC(O)=NC2=O)O1)[Si](C)(C)C(C)(C)C | 2787.9 | Standard non polar | 33892256 | Aminofurantoin,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N(C1=CC=C(C=NN2CC(O)=NC2=O)O1)[Si](C)(C)C(C)(C)C | 4018.5 | Standard polar | 33892256 | Aminofurantoin,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=NC(=O)N(N=CC2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O2)C1 | 3005.2 | Semi standard non polar | 33892256 | Aminofurantoin,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=NC(=O)N(N=CC2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O2)C1 | 2996.1 | Standard non polar | 33892256 | Aminofurantoin,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=NC(=O)N(N=CC2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O2)C1 | 4030.8 | Standard polar | 33892256 |
|
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - Aminofurantoin GC-MS (1 TMS) - 70eV, Positive | splash10-05fu-9730000000-22539e0ac3e8a6440b74 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Aminofurantoin GC-MS (Non-derivatized) - 70eV, Positive | splash10-02ti-5900000000-f75e84f856b04d3f86ff | 2017-11-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Aminofurantoin GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Aminofurantoin 10V, Positive-QTOF | splash10-0a4r-2890000000-f3c90924649769cc09a1 | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Aminofurantoin 20V, Positive-QTOF | splash10-052f-3910000000-b9cb2ff85c2288d3991b | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Aminofurantoin 40V, Positive-QTOF | splash10-0006-9200000000-2a30138f16c1c9ee75de | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Aminofurantoin 10V, Negative-QTOF | splash10-0a4i-1590000000-bc286400f49a89053818 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Aminofurantoin 20V, Negative-QTOF | splash10-052f-9220000000-1ec27d3a21810e250d7e | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Aminofurantoin 40V, Negative-QTOF | splash10-0006-9000000000-6e209a8344574132f02e | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Aminofurantoin 10V, Positive-QTOF | splash10-0a4i-0090000000-630db7e508fb417bc44d | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Aminofurantoin 20V, Positive-QTOF | splash10-0a4i-7920000000-2bf7f6508a6dc6c5a777 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Aminofurantoin 40V, Positive-QTOF | splash10-0adl-8900000000-e83b0290ba3dff61a689 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Aminofurantoin 10V, Negative-QTOF | splash10-0a4i-4090000000-e5894d7aba2abb0ae967 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Aminofurantoin 20V, Negative-QTOF | splash10-0007-9410000000-1c96add458847b2d50d6 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Aminofurantoin 40V, Negative-QTOF | splash10-0006-9300000000-32217d3338a91bae6218 | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
---|
Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum |
|
---|