Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:13:07 UTC |
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Update date | 2019-11-26 03:14:55 UTC |
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Primary ID | FDB017473 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 4-O-alpha-D-Galactopyranosylcalystegine B2 |
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Description | 4-O-alpha-D-Galactopyranosylcalystegine B2 belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. 4-O-alpha-D-Galactopyranosylcalystegine B2 has been detected, but not quantified in, fruits. This could make 4-O-alpha-D-galactopyranosylcalystegine B2 a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4-O-alpha-D-Galactopyranosylcalystegine B2. |
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CAS Number | Not Available |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C13H23NO9 |
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IUPAC name | 4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8-azabicyclo[3.2.1]octane-1,2,3-triol |
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InChI Identifier | InChI=1S/C13H23NO9/c15-3-5-6(16)7(17)8(18)12(22-5)23-10-4-1-2-13(21,14-4)11(20)9(10)19/h4-12,14-21H,1-3H2 |
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InChI Key | IWKGAFMTKIYREN-UHFFFAOYSA-N |
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Isomeric SMILES | OCC1OC(OC2C3CCC(O)(N3)C(O)C2O)C(O)C(O)C1O |
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Average Molecular Weight | 337.323 |
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Monoisotopic Molecular Weight | 337.137281339 |
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Classification |
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Description | Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbohydrates and carbohydrate conjugates |
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Direct Parent | O-glycosyl compounds |
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Alternative Parents | |
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Substituents | - Hexose monosaccharide
- O-glycosyl compound
- Tropane alkaloid
- Monosaccharide
- Oxane
- Piperidine
- Pyrrolidine
- Cyclic alcohol
- Secondary alcohol
- Hemiaminal
- Oxacycle
- Secondary amine
- Azacycle
- Polyol
- Organoheterocyclic compound
- Alkanolamine
- Secondary aliphatic amine
- Acetal
- Hydrocarbon derivative
- Organic nitrogen compound
- Organopnictogen compound
- Organonitrogen compound
- Amine
- Alcohol
- Primary alcohol
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Disposition | Route of exposure: 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 | 4-O-alpha-D-Galactopyranosylcalystegine B2, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-001r-9524000000-56c404fde0ca6793bd16 | Spectrum | Predicted GC-MS | 4-O-alpha-D-Galactopyranosylcalystegine B2, 5 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-053r-1422009000-fb28967b65aa02dc86ce | Spectrum | Predicted GC-MS | 4-O-alpha-D-Galactopyranosylcalystegine B2, TBDMS_3_55, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 4-O-alpha-D-Galactopyranosylcalystegine B2, TBDMS_4_51, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 4-O-alpha-D-Galactopyranosylcalystegine B2, TBDMS_4_59, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 4-O-alpha-D-Galactopyranosylcalystegine B2, TBDMS_4_65, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 4-O-alpha-D-Galactopyranosylcalystegine B2, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 4-O-alpha-D-Galactopyranosylcalystegine B2, "4-O-alpha-D-Galactopyranosylcalystegine B2,3TBDMS,#55" TMS, 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 | splash10-004r-0905000000-c18ece4fac6817ebfb2d | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-056r-0900000000-50e421e42d9f97f77afe | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a6r-4900000000-61eb6afa36ca75b4a602 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0079-1719000000-e90ed39e97b46d287c62 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-1901000000-724d190d9bf4f3d39bfd | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-06zc-7900000000-ab379f4daca0b8ddf06e | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0009000000-2592bfd72c2f47acdd28 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-052r-2439000000-e18865a8964924581aa9 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0ab9-7920000000-4070c952bbd1fe9ba400 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0309000000-b20e9028766ba1dca0e9 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a6r-1922000000-27767aa37ba18ad3462f | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05bs-9611000000-aa78e0c9b108dc3f8004 | 2021-09-22 | 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 | HMDB38228 |
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CRC / DFC (Dictionary of Food Compounds) ID | LDJ80-A:KYC34-M |
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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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