Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:05:29 UTC |
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Update date | 2020-02-24 19:10:36 UTC |
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Primary ID | FDB002719 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Mammea B/AB |
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Description | Mammea B/AB belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton. Mammea B/AB has been detected, but not quantified in, fruits and mammee apples (Mammea americana). This could make mammea b/ab a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Mammea B/AB. |
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CAS Number | 30390-12-6 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C22H28O5 |
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IUPAC name | 5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-6-(2-methylbutanoyl)-4-propyl-2H-chromen-2-one |
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InChI Identifier | InChI=1S/C22H28O5/c1-6-8-14-11-16(23)27-22-15(10-9-12(3)4)20(25)18(21(26)17(14)22)19(24)13(5)7-2/h9,11,13,25-26H,6-8,10H2,1-5H3 |
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InChI Key | PQMOXTJVIYEOQL-UHFFFAOYSA-N |
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Isomeric SMILES | CCCC1=CC(=O)OC2=C(CC=C(C)C)C(O)=C(C(=O)C(C)CC)C(O)=C12 |
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Average Molecular Weight | 372.4547 |
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Monoisotopic Molecular Weight | 372.193674006 |
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Classification |
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Description | Belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Coumarins and derivatives |
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Sub Class | Hydroxycoumarins |
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Direct Parent | 7-hydroxycoumarins |
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Alternative Parents | |
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Substituents | - 7-hydroxycoumarin
- Butyrophenone
- Benzopyran
- 1-benzopyran
- Aryl alkyl ketone
- Aryl ketone
- Pyranone
- Pyran
- Benzenoid
- Heteroaromatic compound
- Vinylogous acid
- Ketone
- Lactone
- Oxacycle
- Organoheterocyclic compound
- Organooxygen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Disposition | Route of exposure: Biological location: Source: |
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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 | Mammea B/AB, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0aou-3029000000-cff72964d973d7cf53ef | Spectrum | Predicted GC-MS | Mammea B/AB, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0udi-6402980000-bdec0fed72236edb5e2b | Spectrum | Predicted GC-MS | Mammea B/AB, 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 | splash10-00di-1009000000-a0211f254ddc2f4d1210 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-066r-6029000000-82bc546c4caf3ece9c42 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ap3-9031000000-f6a56c525d671d125333 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0019000000-5bfec848d00117098f92 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-3095000000-f72bd333a4f46beec0bd | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05to-6191000000-a95ec9574b2acab8c284 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-0009000000-72fda94fca4621f8ea51 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-0009000000-af30b0377e5d5eef9ef1 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052b-3193000000-cd8145d585690eb204ae | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0009000000-8b1d1af79f7afb82fefe | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-0019000000-0466e3db7adb7aeb3b1d | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0fbc-1097000000-1c379ad1e4ab2007efdf | 2021-09-23 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | Not Available |
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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 | HMDB30782 |
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CRC / DFC (Dictionary of Food Compounds) ID | CNF77-H:CNF77-H |
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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 | C00010219 |
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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 | — Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
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