| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 01:55:48 UTC |
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| Update Date | 2016-11-09 01:09:26 UTC |
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| Accession Number | CHEM004870 |
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| Identification |
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| Common Name | BROMELAIN |
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| Class | Small Molecule |
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| Description | Not Available |
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| Contaminant Sources | - EAFUS Chemicals
- FooDB Chemicals
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| Nembutal sodium | Kegg | | Sodium 5-ethyl-6-hydroxy-2-oxo-5-(pentan-2-yl)-2,5-dihydropyrimidin-4-olic acid | Generator | | Monosodium salt pentobarbital | MeSH | | Pentobarbital | MeSH | | Pentobarbitone | MeSH | | Sagatal | MeSH | | Diabutal | MeSH | | Mebubarbital | MeSH | | Nembutal | MeSH | | Mebumal | MeSH | | Etaminal | MeSH | | Ethaminal | MeSH | | Pentobarbital, monosodium salt | MeSH |
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| Chemical Formula | C11H17N2NaO3 |
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| Average Molecular Mass | 248.254 g/mol |
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| Monoisotopic Mass | 248.114 g/mol |
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| CAS Registry Number | 9001-00-7 |
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| IUPAC Name | sodium 5-ethyl-6-hydroxy-2-oxo-5-(pentan-2-yl)-2,5-dihydropyrimidin-4-olate |
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| Traditional Name | sodium 5-ethyl-6-hydroxy-2-oxo-5-(pentan-2-yl)pyrimidin-4-olate |
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| SMILES | [Na+].CCCC(C)C1(CC)C(O)=NC(=O)N=C1[O-] |
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| InChI Identifier | InChI=1S/C11H18N2O3.Na/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);/q;+1/p-1 |
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| InChI Key | QGMRQYFBGABWDR-UHFFFAOYSA-M |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as barbituric acid derivatives. Barbituric acid derivatives are compounds containing a perhydropyrimidine ring substituted at C-2, -4 and -6 by oxo groups. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Diazines |
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| Sub Class | Pyrimidines and pyrimidine derivatives |
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| Direct Parent | Barbituric acid derivatives |
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| Alternative Parents | |
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| Substituents | - Barbiturate
- N-acyl urea
- Ureide
- 1,3-diazinane
- Dicarboximide
- Carbonic acid derivative
- Carboxylic acid derivative
- Azacycle
- Carbene-type 1,3-dipolar compound
- Organic 1,3-dipolar compound
- Organic alkali metal salt
- Organic nitrogen compound
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Carbonyl group
- Organic salt
- Organic sodium salt
- Organic oxygen compound
- Aliphatic heteromonocyclic compound
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| Molecular Framework | Aliphatic heteromonocyclic compounds |
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| External Descriptors | |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-7190000000-eec15e20d0a156e71f22 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-052g-9770000000-bd1aa3d56755cce16058 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-27b3b12bd8afcfd82ded | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000w-3590000000-c300861382ca87b5ed29 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-9300000000-5e32d57457c911eb7d06 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9700000000-5a466fde2779164bb06a | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | DBSALT000442 |
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| HMDB ID | HMDB0304826 |
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| FooDB ID | FDB001083 |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | 5762 |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 5982 |
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| Kegg Compound ID | C07423 |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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