| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-26 03:40:33 UTC |
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| Update Date | 2016-11-09 01:20:46 UTC |
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| Accession Number | CHEM032752 |
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| Identification |
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| Common Name | N5-Acetyl-N2-gamma-L-glutamyl-L-ornithine |
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| Class | Small Molecule |
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| Description | Not Available |
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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 | | Value | Source |
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| (2S)-2-{[(4S)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-5-[(1-hydroxyethylidene)amino]pentanoate | Generator |
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| Chemical Formula | C12H21N3O6 |
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| Average Molecular Mass | 303.315 g/mol |
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| Monoisotopic Mass | 303.143 g/mol |
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| CAS Registry Number | 102148-92-5 |
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| IUPAC Name | (2S)-2-{[(4S)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-5-[(1-hydroxyethylidene)amino]pentanoic acid |
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| Traditional Name | (2S)-2-{[(4S)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-5-[(1-hydroxyethylidene)amino]pentanoic acid |
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| SMILES | [H][C@](N)(CCC(O)=N[C@@]([H])(CCCN=C(C)O)C(O)=O)C(O)=O |
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| InChI Identifier | InChI=1S/C12H21N3O6/c1-7(16)14-6-2-3-9(12(20)21)15-10(17)5-4-8(13)11(18)19/h8-9H,2-6,13H2,1H3,(H,14,16)(H,15,17)(H,18,19)(H,20,21)/t8-,9-/m0/s1 |
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| InChI Key | JAAJGIIASALJIT-IUCAKERBSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. |
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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 | Amino acids, peptides, and analogues |
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| Direct Parent | N-acyl-alpha amino acids |
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| Alternative Parents | |
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| Substituents | - N-acyl-alpha-amino acid
- Alpha-amino acid
- L-alpha-amino acid
- Dicarboxylic acid or derivatives
- Fatty acid
- Amino acid
- Carboximidic acid
- Carboximidic acid derivative
- Carboxylic acid
- Propargyl-type 1,3-dipolar organic compound
- Organic 1,3-dipolar compound
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Primary aliphatic amine
- Organic oxygen compound
- Amine
- Organic nitrogen compound
- Primary amine
- Carbonyl group
- Organic oxide
- Hydrocarbon derivative
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic 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 | splash10-0r90-0391000000-f87b4dfc6c650c68f5e1 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03mi-1890000000-ac72fb7ea4ae397d27e9 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-06vj-2910000000-5695d846d78c4950cc43 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-1295000000-06640099f7af38e69dd0 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0btc-3491000000-6f5b665c0d52a7ecff86 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-9300000000-613254096529cce07d6e | 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 | Not Available |
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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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