Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 18:36:52 UTC |
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Update Date | 2022-03-07 02:53:52 UTC |
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HMDB ID | HMDB0033841 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Menadiol disuccinate |
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Description | Menadiol disuccinate belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. Based on a literature review very few articles have been published on Menadiol disuccinate. |
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Structure | CC1=C(OC(=O)CCC(O)=O)C2=CC=CC=C2C(OC(=O)CCC(O)=O)=C1 InChI=1S/C19H18O8/c1-11-10-14(26-17(24)8-6-15(20)21)12-4-2-3-5-13(12)19(11)27-18(25)9-7-16(22)23/h2-5,10H,6-9H2,1H3,(H,20,21)(H,22,23) |
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Synonyms | Value | Source |
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Menadiol disuccinic acid | Generator | Kapathrom | HMDB | 4-({4-[(3-carboxypropanoyl)oxy]-3-methylnaphthalen-1-yl}oxy)-4-oxobutanoate | Generator |
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Chemical Formula | C19H18O8 |
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Average Molecular Weight | 374.3414 |
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Monoisotopic Molecular Weight | 374.100167552 |
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IUPAC Name | 4-({4-[(3-carboxypropanoyl)oxy]-2-methylnaphthalen-1-yl}oxy)-4-oxobutanoic acid |
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Traditional Name | 4-({4-[(3-carboxypropanoyl)oxy]-2-methylnaphthalen-1-yl}oxy)-4-oxobutanoic acid |
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CAS Registry Number | 60539-13-1 |
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SMILES | CC1=C(OC(=O)CCC(O)=O)C2=CC=CC=C2C(OC(=O)CCC(O)=O)=C1 |
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InChI Identifier | InChI=1S/C19H18O8/c1-11-10-14(26-17(24)8-6-15(20)21)12-4-2-3-5-13(12)19(11)27-18(25)9-7-16(22)23/h2-5,10H,6-9H2,1H3,(H,20,21)(H,22,23) |
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InChI Key | PNRCOYPXSMNURF-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four 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 | Tetracarboxylic acids and derivatives |
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Direct Parent | Tetracarboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - Tetracarboxylic acid or derivatives
- Naphthalene
- Fatty acid ester
- Fatty acyl
- Benzenoid
- Carboxylic acid ester
- Carboxylic acid
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 177 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Menadiol disuccinate,1TMS,isomer #1 | CC1=CC(OC(=O)CCC(=O)O)=C2C=CC=CC2=C1OC(=O)CCC(=O)O[Si](C)(C)C | 3266.1 | Semi standard non polar | 33892256 | Menadiol disuccinate,1TMS,isomer #2 | CC1=CC(OC(=O)CCC(=O)O[Si](C)(C)C)=C2C=CC=CC2=C1OC(=O)CCC(=O)O | 3266.0 | Semi standard non polar | 33892256 | Menadiol disuccinate,2TMS,isomer #1 | CC1=CC(OC(=O)CCC(=O)O[Si](C)(C)C)=C2C=CC=CC2=C1OC(=O)CCC(=O)O[Si](C)(C)C | 3261.8 | Semi standard non polar | 33892256 | Menadiol disuccinate,1TBDMS,isomer #1 | CC1=CC(OC(=O)CCC(=O)O)=C2C=CC=CC2=C1OC(=O)CCC(=O)O[Si](C)(C)C(C)(C)C | 3545.4 | Semi standard non polar | 33892256 | Menadiol disuccinate,1TBDMS,isomer #2 | CC1=CC(OC(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)=C2C=CC=CC2=C1OC(=O)CCC(=O)O | 3546.5 | Semi standard non polar | 33892256 | Menadiol disuccinate,2TBDMS,isomer #1 | CC1=CC(OC(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)=C2C=CC=CC2=C1OC(=O)CCC(=O)O[Si](C)(C)C(C)(C)C | 3766.2 | Semi standard non polar | 33892256 |
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Spectra |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Menadiol disuccinate GC-MS (Non-derivatized) - 70eV, Positive | splash10-00di-4293000000-cb6e723034905fd89d43 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Menadiol disuccinate GC-MS (2 TMS) - 70eV, Positive | splash10-009t-4209210000-65a62be8d9d08ff67dff | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Menadiol disuccinate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Menadiol disuccinate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Menadiol disuccinate 10V, Positive-QTOF | splash10-0a70-1159000000-d426b4a9c49e1fc93c75 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Menadiol disuccinate 20V, Positive-QTOF | splash10-0pdi-3694000000-72f30cfcee01bf8a8374 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Menadiol disuccinate 40V, Positive-QTOF | splash10-0a6r-4970000000-e6363ecf92eabca7392c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Menadiol disuccinate 10V, Negative-QTOF | splash10-00di-1079000000-02119315a1614bb94e02 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Menadiol disuccinate 20V, Negative-QTOF | splash10-00di-3393000000-a10d83c35c9cd2b4f68b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Menadiol disuccinate 40V, Negative-QTOF | splash10-05fs-5940000000-6e9ee6a92c422c37c5f6 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Menadiol disuccinate 10V, Negative-QTOF | splash10-0592-9045000000-24ceb4979ccab059eb7e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Menadiol disuccinate 20V, Negative-QTOF | splash10-00fr-4191000000-30b69965917633ab77e6 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Menadiol disuccinate 40V, Negative-QTOF | splash10-0a4i-6920000000-0d8b48909f6fbc4b18e7 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Menadiol disuccinate 10V, Positive-QTOF | splash10-0a6r-1293000000-9a762dd5c591226577a8 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Menadiol disuccinate 20V, Positive-QTOF | splash10-0a4i-0960000000-6930aa467b5bcc576236 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Menadiol disuccinate 40V, Positive-QTOF | splash10-0a4i-7930000000-e6da1713d5bda47ad5ce | 2021-09-25 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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| Not Available |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB012015 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 30777034 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 131751495 |
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PDB ID | Not Available |
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ChEBI ID | 175803 |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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