Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:09:57 UTC |
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Update date | 2015-07-20 22:46:00 UTC |
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Primary ID | FDB012015 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB 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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CAS Number | 60539-13-1 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C19H18O8 |
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IUPAC name | 4-({4-[(3-carboxypropanoyl)oxy]-2-methylnaphthalen-1-yl}oxy)-4-oxobutanoic acid |
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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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Isomeric SMILES | CC1=C(OC(=O)CCC(O)=O)C2=CC=CC=C2C(OC(=O)CCC(O)=O)=C1 |
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Average Molecular Weight | 374.3414 |
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Monoisotopic Molecular Weight | 374.100167552 |
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Classification |
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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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Disposition | Source: Biological location: |
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Role | Biological role: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | Menadiol disuccinate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00di-4293000000-cb6e723034905fd89d43 | Spectrum | Predicted GC-MS | Menadiol disuccinate, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-009t-4209210000-65a62be8d9d08ff67dff | Spectrum | Predicted GC-MS | Menadiol disuccinate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Menadiol disuccinate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a70-1159000000-d426b4a9c49e1fc93c75 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0pdi-3694000000-72f30cfcee01bf8a8374 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a6r-4970000000-e6363ecf92eabca7392c | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-1079000000-02119315a1614bb94e02 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-3393000000-a10d83c35c9cd2b4f68b | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05fs-5940000000-6e9ee6a92c422c37c5f6 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0592-9045000000-24ceb4979ccab059eb7e | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00fr-4191000000-30b69965917633ab77e6 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-6920000000-0d8b48909f6fbc4b18e7 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a6r-1293000000-9a762dd5c591226577a8 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-0960000000-6930aa467b5bcc576236 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-7930000000-e6da1713d5bda47ad5ce | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 30777034 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | Not Available |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB33841 |
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CRC / DFC (Dictionary of Food Compounds) ID | FNQ48-J:HCN18-I |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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