| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-06-03 12:45:02 UTC |
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| Update Date | 2016-11-09 01:23:15 UTC |
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| Accession Number | CHEM045001 |
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| Identification |
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| Common Name | 1,4-dihydroxy-2,2,6,6-tetramethylpiperidinium 2-hydroxy-1,2,3-propanetricarboxylate |
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| Class | Small Molecule |
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| Description | |
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| Contaminant Sources | |
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | Not Available |
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| Chemical Formula | C15H25NO8 |
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| Average Molecular Mass | 347.364 g/mol |
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| Monoisotopic Mass | 347.158 g/mol |
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| CAS Registry Number | Not Available |
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| IUPAC Name | 2-hydroxy-2-{2-[(4-hydroxy-2,2,6,6-tetramethylpiperidin-1-yl)oxy]-2-oxoethyl}butanedioic acid |
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| Traditional Name | 2-hydroxy-2-{2-[(4-hydroxy-2,2,6,6-tetramethylpiperidin-1-yl)oxy]-2-oxoethyl}butanedioic acid |
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| SMILES | CC1(C)CC(O)CC(C)(C)N1OC(=O)CC(O)(CC(O)=O)C(O)=O |
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| InChI Identifier | InChI=1S/C15H25NO8/c1-13(2)5-9(17)6-14(3,4)16(13)24-11(20)8-15(23,12(21)22)7-10(18)19/h9,17,23H,5-8H2,1-4H3,(H,18,19)(H,21,22) |
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| InChI Key | ZAYUYTRZLIIHAR-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Carboxylic acids and derivatives |
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| Sub Class | Tricarboxylic acids and derivatives |
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| Direct Parent | Tricarboxylic acids and derivatives |
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| Alternative Parents | |
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| Substituents | - Tricarboxylic acid or derivatives
- Alpha-hydroxy acid
- Hydroxy acid
- Piperidine
- Tertiary alcohol
- Carboxylic acid salt
- Secondary alcohol
- Carboxylic acid
- Azacycle
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Alcohol
- Organic oxygen compound
- Carbonyl group
- Organic nitrogen compound
- Organic salt
- Aliphatic heteromonocyclic compound
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| Molecular Framework | Aliphatic heteromonocyclic compounds |
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| External Descriptors | Not Available |
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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 | splash10-01q9-0339000000-fe77d49c2689a28f1042 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-05ox-5910000000-4f2d05e0f0602a63f373 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0pb9-6910000000-943ff4e8608267dee204 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0f8i-3947000000-97ddcc72039391115c27 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-3932000000-451fa87b5cee3f94c3b2 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0pb9-7920000000-23887cf421ccf587946d | 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 | Not Available |
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| HMDB ID | Not Available |
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| FooDB ID | Not Available |
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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 | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 50942843 |
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| Kegg Compound ID | Not Available |
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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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