| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 06:03:05 UTC |
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| Update Date | 2016-11-09 01:15:58 UTC |
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| Accession Number | CHEM019360 |
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| Identification |
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| Common Name | Caffeine, citrated |
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| Class | Small Molecule |
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| Description | Not Available |
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| Contaminant Sources | - ToxCast & Tox21 Chemicals
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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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| Cafcit | Kegg | | 1,3,7-Trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione; 2-hydroxypropane-1,2,3-tricarboxylate | Generator | | 2-Hydroxypropane-1,2,3-tricarboxylate;1,3,7-trimethylpurine-2,6-dione | Generator | | Caffeine citrate | MeSH | | 1,3,7-Trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione | | | 2-hydroxypropane-1,2,3-tricarboxylate | |
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| Chemical Formula | C14H18N4O9 |
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| Average Molecular Mass | 386.317 g/mol |
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| Monoisotopic Mass | 386.107 g/mol |
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| CAS Registry Number | 69-22-7 |
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| IUPAC Name | 1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione; 2-hydroxypropane-1,2,3-tricarboxylic acid |
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| Traditional Name | caffeine; citric acid |
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| SMILES | OC(=O)CC(O)(CC(O)=O)C(O)=O.CN1C=NC2=C1C(=O)N(C)C(=O)N2C |
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| InChI Identifier | InChI=1S/C8H10N4O2.C6H8O7/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;7-3(8)1-6(13,5(11)12)2-4(9)10/h4H,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) |
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| InChI Key | RCQXSQPPHJPGOF-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Imidazopyrimidines |
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| Sub Class | Purines and purine derivatives |
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| Direct Parent | Xanthines |
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| Alternative Parents | |
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| Substituents | - Xanthine
- 6-oxopurine
- Purinone
- Tricarboxylic acid or derivatives
- Alkaloid or derivatives
- Pyrimidone
- N-substituted imidazole
- Pyrimidine
- Vinylogous amide
- Imidazole
- Azole
- Heteroaromatic compound
- Urea
- Lactam
- Azacycle
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Aromatic heteropolycyclic compound
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| Molecular Framework | Not Available |
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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 | splash10-000i-0009000000-12a19ad97237b2f1e163 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0009000000-12a19ad97237b2f1e163 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000i-0009000000-12a19ad97237b2f1e163 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0009000000-e896e4327253913e5939 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0009000000-e896e4327253913e5939 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000i-0009000000-e896e4327253913e5939 | 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 | DBSALT000866 |
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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 | 6241 |
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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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