Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:06:50 UTC |
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Update date | 2019-11-26 03:00:45 UTC |
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Primary ID | FDB005763 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Calmodulin |
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Description | Apo-[3-methylcrotonoyl-coa:carbon-dioxide ligase (adp-forming)] is a member of the class of compounds known as carboximidic acids. Carboximidic acids are organic acids with the general formula RC(=N)-OH (R=H, organic group). Apo-[3-methylcrotonoyl-coa:carbon-dioxide ligase (adp-forming)] is soluble (in water) and a very weakly acidic compound (based on its pKa). Apo-[3-methylcrotonoyl-coa:carbon-dioxide ligase (adp-forming)] can be found in barley, corn, and spinach, which makes apo-[3-methylcrotonoyl-coa:carbon-dioxide ligase (adp-forming)] a potential biomarker for the consumption of these food products. |
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CAS Number | 56-87-1 |
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Structure | |
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Synonyms | Synonym | Source |
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Not Available | Not Available |
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Predicted Properties | |
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Chemical Formula | C7H15N3O2 |
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IUPAC name | (2S)-6-amino-2-formamidohexanamide |
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InChI Identifier | InChI=1S/C7H15N3O2/c8-4-2-1-3-6(7(9)12)10-5-11/h5-6H,1-4,8H2,(H2,9,12)(H,10,11)/t6-/m0/s1 |
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InChI Key | DKPYGQKMNSGPGT-LURJTMIESA-N |
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Isomeric SMILES | NCCCC[C@H](NC=O)C(N)=O |
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Average Molecular Weight | 173.2129 |
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Monoisotopic Molecular Weight | 173.116426739 |
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Classification |
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Description | Belongs to the class of organic compounds known as carboximidic acids. These are organic acids with the general formula RC(=N)-OH (R=H, organic group). |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboximidic acids and derivatives |
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Sub Class | Carboximidic acids |
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Direct Parent | Carboximidic acids |
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Alternative Parents | |
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Substituents | - Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Carboximidic acid
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Primary amine
- Organooxygen compound
- Organonitrogen compound
- Primary aliphatic amine
- Amine
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Ontology | No ontology term |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | Not Available | |
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Melting Point | Not Available | |
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Boiling Point | Not Available | |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | Calmodulin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0fai-9400000000-c010a9365c5cd2c0583b | Spectrum | Predicted GC-MS | Calmodulin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-05bf-0900000000-4726182e8fbb721988ac | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-06vl-2900000000-a15ef8c16102ac14bfe5 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-054k-9500000000-33d98c5104a30f3f8c3c | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00fr-4900000000-e03243ce6ef23de58298 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-002f-4900000000-1fd86a900ef06216dd4b | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9100000000-461bf078025d7a5779cd | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0900000000-ad91cabdb1aa79c38381 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-9600000000-522aeb2454e2c2f195e1 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-ce87e2fbbebd342b3328 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-05i1-0900000000-309d70eca2011eca04a5 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01u0-7900000000-5b74dbc80d2abf679aa5 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a59-9200000000-3fea4c643cb9a7ccb5ab | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | C00391 |
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Pubchem Compound ID | 25244460 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | Not Available |
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CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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EAFUS ID | Not Available |
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Dr. Duke ID | CALMODULIN |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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