| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:13:08 UTC |
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| Update date | 2018-05-29 01:32:09 UTC |
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| Primary ID | FDB017511 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Plantaricin BN |
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| Description | Plantaricin BN 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 Plantaricin BN. |
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| CAS Number | 144377-77-5 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C24H36O10 |
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| IUPAC name | 3-[1,4,4-tris(2-carboxyethyl)-2,3-dioxocyclododecyl]propanoic acid |
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| InChI Identifier | InChI=1S/C24H36O10/c25-17(26)7-13-23(14-8-18(27)28)11-5-3-1-2-4-6-12-24(15-9-19(29)30,16-10-20(31)32)22(34)21(23)33/h1-16H2,(H,25,26)(H,27,28)(H,29,30)(H,31,32) |
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| InChI Key | ZPAOCLAKRURAOZ-UHFFFAOYSA-N |
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| Isomeric SMILES | OC(=O)CCC1(CCC(O)=O)CCCCCCCCC(CCC(O)=O)(CCC(O)=O)C(=O)C1=O |
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| Average Molecular Weight | 484.5366 |
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| Monoisotopic Molecular Weight | 484.230847372 |
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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
- Carbocyclic fatty acid
- Fatty acyl
- Cyclic ketone
- Ketone
- Carboxylic acid
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic homomonocyclic compound
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| Molecular Framework | Aliphatic homomonocyclic 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 | Plantaricin BN, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00ku-4000900000-93d16782cd2732a49603 | Spectrum | | Predicted GC-MS | Plantaricin BN, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-01w0-9100051000-8f8bd16ca0ddd28804c0 | Spectrum | | Predicted GC-MS | Plantaricin BN, 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 | splash10-00kr-0000900000-d08b7b932a67341ab551 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00ri-0000900000-de773ac5bbacecf5a941 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0cdm-2972800000-a08bb477bb9fb2bd0b10 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0000900000-888d2297c6979796514d | 2016-08-04 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-1000900000-8cb58fc3622f9df3128e | 2016-08-04 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-7223900000-43254c08a67146d262a2 | 2016-08-04 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001d-0005900000-4f566774d049925e2407 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0007-0009100000-ea22dfb80093232d5b23 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01vo-0009800000-ec0b8f197416a5b67e40 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-01bi-0000900000-67b36bb70cf8b5f88179 | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00r5-0007900000-c95c0572c68cd96ee0f6 | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00p3-6009500000-d374108bc69cd9548138 | 2021-09-25 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 337548 |
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| ChEMBL ID | CHEMBL1982431 |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | 380907 |
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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 | HMDB38238 |
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| CRC / DFC (Dictionary of Food Compounds) ID | HNF55-C:KYF67-N |
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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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