| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-25 18:30:45 UTC |
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| Update Date | 2016-11-09 01:17:29 UTC |
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| Accession Number | CHEM022385 |
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| Identification |
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| Common Name | Malonylcarnitine |
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| Class | Small Molecule |
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| Description | An O-acyl-D-carnitine in which the acyl group specified is malonyl. |
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| Contaminant Sources | - FooDB Chemicals
- HMDB Contaminants - Urine
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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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| 2-[(2-Carboxyacetyl)oxy]-4-hydroxy-N,N,N-trimethyl-4-oxo-1-butanaminium inner salt | HMDB | | 3-Carboxy-2-[(carboxyacetyl)oxy]-N,N,N-trimethyl-1-propanaminium inner salt | HMDB | | Malonyl-L-carnitine | HMDB |
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| Chemical Formula | C10H17NO6 |
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| Average Molecular Mass | 247.245 g/mol |
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| Monoisotopic Mass | 247.106 g/mol |
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| CAS Registry Number | 853728-01-5 |
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| IUPAC Name | (3S)-3-[(2-carboxyacetyl)oxy]-4-(trimethylazaniumyl)butanoate |
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| Traditional Name | (3S)-3-[(2-carboxyacetyl)oxy]-4-(trimethylammonio)butanoate |
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| SMILES | C[N+](C)(C)C[C@H](CC([O-])=O)OC(=O)CC(O)=O |
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| InChI Identifier | InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/t7-/m0/s1 |
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| InChI Key | ZGNBLKBZJBJFDG-ZETCQYMHSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as acyl carnitines. These are organic compounds containing a fatty acid with the carboxylic acid attached to carnitine through an ester bond. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Fatty Acyls |
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| Sub Class | Fatty acid esters |
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| Direct Parent | Acyl carnitines |
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| Alternative Parents | |
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| Substituents | - Acyl-carnitine
- Tricarboxylic acid or derivatives
- 1,3-dicarbonyl compound
- Quaternary ammonium salt
- Tetraalkylammonium salt
- Carboxylic acid salt
- Carboxylic acid ester
- Carboxylic acid
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organic salt
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Amine
- Organic oxide
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic 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 GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-00di-9200000000-c68a0c559d11f2ba7c78 | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive | splash10-00di-9100000000-2273eebf9a3863d6ae33 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-01q9-1390000000-b512cca3fe1adb53990b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-2920000000-75d3e6c8a4f64db309dc | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-006x-9500000000-323d863adcf09be8dec5 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-2390000000-2b548074f46c38205228 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0f7a-3930000000-81ed6c32cc58d00da8f4 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0pc0-9200000000-0306700552f1ba8671f9 | 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 | FDB022843 |
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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 | 86047 |
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| PubChem Compound ID | 22833583 |
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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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