| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 02:27:36 UTC |
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| Update Date | 2016-11-09 01:13:37 UTC |
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| Accession Number | CHEM007574 |
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| Identification |
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| Common Name | STEARYL MONOGLYCERIDYL CITRATE |
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| Class | Small Molecule |
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| Description | It is used as a food additive . |
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| Contaminant Sources | - EAFUS Chemicals
- FooDB 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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| Stearyl monoglyceridyl citric acid | Generator | | Acidan | HMDB | | Acidan N 12 | HMDB | | Axol LC | HMDB | | Glycerin monostearate citrate | HMDB | | Glycerol stearate citrate | HMDB | | Monostearin citrate | HMDB | | Poem K 30 | HMDB | | Sunsoft 621b | HMDB | | 3-(Carboxymethyl)-3-hydroxypentanedioate | | | octadecanoate | | | propane-1,2,3-triol | |
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| Chemical Formula | C28H54O12 |
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| Average Molecular Mass | 582.721 g/mol |
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| Monoisotopic Mass | 582.362 g/mol |
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| CAS Registry Number | 55840-13-6 |
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| IUPAC Name | 3-(carboxymethyl)-3-hydroxypentanedioic acid; octadecanoic acid; propane-1,2,3-triol |
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| Traditional Name | 3-(carboxymethyl)-3-hydroxypentanedioic acid; glycerol; stearic acid |
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| SMILES | OCC(O)CO.OC(=O)CC(O)(CC(O)=O)CC(O)=O.CCCCCCCCCCCCCCCCCC(O)=O |
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| InChI Identifier | InChI=1S/C18H36O2.C7H10O7.C3H8O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;8-4(9)1-7(14,2-5(10)11)3-6(12)13;4-1-3(6)2-5/h2-17H2,1H3,(H,19,20);14H,1-3H2,(H,8,9)(H,10,11)(H,12,13);3-6H,1-2H2 |
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| InChI Key | HFJHNGKIVAKCIW-UHFFFAOYSA-N |
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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
- Sugar alcohol
- Tertiary alcohol
- Secondary alcohol
- Polyol
- Carboxylic acid
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aliphatic acyclic 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 GC-MS | Predicted GC-MS Spectrum - GC-MS ( TMS) - 70eV, Positive | splash10-0q4u-9280000000-1487e8921bcecbde6458 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-0000090000-b82d13e9b4547090af06 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-0000090000-b82d13e9b4547090af06 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-001i-0000090000-b82d13e9b4547090af06 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0000090000-2b3da9a6354c998acd1d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-0000090000-2b3da9a6354c998acd1d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-0000090000-2b3da9a6354c998acd1d | 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 | HMDB0032522 |
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| FooDB ID | FDB010327 |
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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 | 62110 |
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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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