| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-06-03 10:25:38 UTC |
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| Update Date | 2016-11-09 01:22:49 UTC |
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| Accession Number | CHEM042917 |
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| Identification |
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| Common Name | cacotheline |
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| Class | Small Molecule |
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| Description | Cacotheline is an organic compound with the chemical formula C21H21N3O7. It is a nitro derivative of brucine obtained by reaction of brucine with nitric acid. It is used as an indicator in the titrimetric analysis of tin ions (Sn2+). |
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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 | C21H21N3O7 |
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| Average Molecular Mass | 427.413 g/mol |
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| Monoisotopic Mass | 427.138 g/mol |
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| CAS Registry Number | 561-20-6 |
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| IUPAC Name | 2-{9-nitro-7,8-dioxo-15-oxa-1,11-diazahexacyclo[16.3.1.0^{4,12}.0^{4,21}.0^{5,10}.0^{13,19}]docosa-5,9,17-trien-14-yl}acetic acid |
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| Traditional Name | {9-nitro-7,8-dioxo-15-oxa-1,11-diazahexacyclo[16.3.1.0^{4,12}.0^{4,21}.0^{5,10}.0^{13,19}]docosa-5,9,17-trien-14-yl}acetic acid |
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| SMILES | OC(=O)CC1OCC=C2CN3CCC45C3CC2C1C4NC1=C(C(=O)C(=O)C=C51)N(=O)=O |
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| InChI Identifier | InChI=1S/C21H21N3O7/c25-12-6-11-17(18(19(12)28)24(29)30)22-20-16-10-5-14-21(11,20)2-3-23(14)8-9(10)1-4-31-13(16)7-15(26)27/h1,6,10,13-14,16,20,22H,2-5,7-8H2,(H,26,27) |
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| InChI Key | IVEMPCACOMNRGI-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as delta amino acids and derivatives. Delta amino acids and derivatives are compounds containing a carboxylic acid group and an amino group at the C5 carbon 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 | Delta amino acids and derivatives |
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| Alternative Parents | |
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| Substituents | - Delta amino acid or derivatives
- Diazaspirononane
- Indole or derivatives
- Dihydroindole
- Indolizidine
- Piperidine
- N-alkylpyrrolidine
- Pyrrolidine
- Vinylogous amide
- Organic nitro compound
- Amino acid
- Ketone
- C-nitro compound
- Tertiary amine
- Tertiary aliphatic amine
- Cyclic ketone
- Azacycle
- Organoheterocyclic compound
- Carboxylic acid
- Dialkyl ether
- Secondary aliphatic amine
- Enamine
- Ether
- Organic 1,3-dipolar compound
- Monocarboxylic acid or derivatives
- Propargyl-type 1,3-dipolar organic compound
- Organic oxoazanium
- Oxacycle
- Allyl-type 1,3-dipolar organic compound
- Secondary amine
- Carbonyl group
- Organic nitrogen compound
- Organopnictogen compound
- Organonitrogen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Amine
- Organic zwitterion
- Organic oxygen compound
- Aliphatic heteropolycyclic compound
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| Molecular Framework | Aliphatic heteropolycyclic 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 | splash10-03di-0001900000-3ac60548570b1fe57b19 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03dl-0009400000-3e299835f3a715593d36 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05xr-9003000000-81cbe81d52f352dbf242 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a6r-0004900000-42766a7deab61b30467e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a7i-1009400000-5fd971a129e88ec4b66c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0pb9-4009000000-2d0ddab2ffefb0e657d8 | 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 | Cacotheline |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 221125 |
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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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