| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-25 22:40:22 UTC |
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| Update Date | 2016-11-09 01:18:10 UTC |
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| Accession Number | CHEM025904 |
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| Identification |
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| Common Name | Nitrogenase |
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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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| 2-Hydroxybutane-1,2,4-tricarboxylate heptairon molybdenum sulphane azanide octasulphanide | Generator | | 2-Hydroxybutane-1,2,4-tricarboxylic acid heptairon molybdenum sulfane azanide octasulfanide | Generator | | 2-Hydroxybutane-1,2,4-tricarboxylic acid heptairon molybdenum sulphane azanide octasulphanide | Generator |
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| Chemical Formula | C7H19Fe7MoNO7S9 |
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| Average Molecular Mass | 1004.670 g/mol |
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| Monoisotopic Mass | 1006.315 g/mol |
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| CAS Registry Number | Not Available |
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| IUPAC Name | 3-carboxy-3-hydroxyhexanedioate heptairon molybdenum azanide nonasulfanide |
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| Traditional Name | 3-hydroxy-3-carboxyadipate heptairon molybdenum azanide nonasulfanide |
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| SMILES | [NH2-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Mo].OC(=O)C(O)(CCC([O-])=O)CC([O-])=O |
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| InChI Identifier | InChI=1S/C7H10O7.7Fe.Mo.H2N.9H2S/c8-4(9)1-2-7(14,6(12)13)3-5(10)11;;;;;;;;;;;;;;;;;;/h14H,1-3H2,(H,8,9)(H,10,11)(H,12,13);;;;;;;;;10*1H2/q;;;;;;;;;-1;;;;;;;;;/p-11 |
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| InChI Key | OUNCJAISYHCMSR-UHFFFAOYSA-C |
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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
- Tertiary alcohol
- Carboxylic acid
- Organic transition metal salt
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Organic oxygen compound
- Alcohol
- Carbonyl group
- Organic nitrogen compound
- Organic salt
- Organic anion
- 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 | splash10-0a4i-9000000000-935184df83de846efe56 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-9000000000-935184df83de846efe56 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9000000000-935184df83de846efe56 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-9000000000-f3ed0469523cac8972a1 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-9000000000-f3ed0469523cac8972a1 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9000000000-f3ed0469523cac8972a1 | 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 | HMDB0302648 |
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| FooDB ID | FDB005600 |
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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 | 4925366 |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 25199882 |
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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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