Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:13:14 UTC |
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Update date | 2019-11-26 03:15:01 UTC |
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Primary ID | FDB017670 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | (S)-Mandelic acid O-beta-D-Glucopyranoside |
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Description | (S)-Mandelic acid O-beta-D-Glucopyranoside, also known as (S)-mandelate O-b-D-glucopyranoside, 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 (S)-Mandelic acid O-beta-D-Glucopyranoside has been detected, but not quantified in, fruits. This could make (S)-mandelic acid O-beta-D-glucopyranoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (S)-Mandelic acid O-beta-D-Glucopyranoside. |
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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 | C14H18O8 |
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IUPAC name | 2-phenyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}acetic acid |
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InChI Identifier | InChI=1S/C14H18O8/c15-6-8-9(16)10(17)11(18)14(21-8)22-12(13(19)20)7-4-2-1-3-5-7/h1-5,8-12,14-18H,6H2,(H,19,20) |
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InChI Key | PRBPGFIPERGSFI-UHFFFAOYSA-N |
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Isomeric SMILES | OCC1OC(OC(C(O)=O)C2=CC=CC=C2)C(O)C(O)C1O |
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Average Molecular Weight | 314.2879 |
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Monoisotopic Molecular Weight | 314.100167552 |
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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
- Monocyclic benzene moiety
- Monosaccharide
- Oxane
- Benzenoid
- Secondary alcohol
- Polyol
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Acetal
- Organoheterocyclic compound
- Oxacycle
- Primary alcohol
- Hydrocarbon derivative
- Alcohol
- Organic oxide
- Carbonyl group
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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 | (S)-Mandelic acid O-beta-D-Glucopyranoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0zg1-9680000000-78600eb2023f4b9f4ecd | Spectrum | Predicted GC-MS | (S)-Mandelic acid O-beta-D-Glucopyranoside, 5 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0bt9-3221139000-8be0b493f7948d2b24f3 | Spectrum | Predicted GC-MS | (S)-Mandelic acid O-beta-D-Glucopyranoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | (S)-Mandelic acid O-beta-D-Glucopyranoside, 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 | splash10-0uy1-0942000000-b442040b780cb37891ab | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0pb9-0910000000-8036c9f316fffe9bc563 | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0pbi-3900000000-ebccff5f39ae486da3a9 | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0ik9-1936000000-cd40d4e103f03a76e604 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0zfr-1910000000-2df10a2a75cbdeabaca5 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0pdi-6900000000-134576b7cf45f4e342e1 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0119000000-310782757f687cb6d0b3 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0w2c-2922000000-bf28a081482ead88d9ff | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-2900000000-e935da2de2a570429d67 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0549000000-3b4c1dd33880acf4c556 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9700000000-53a29e9d878c264ffedb | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-002f-9600000000-8941f3d71b8b179eb1d1 | 2021-09-24 | 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 | HMDB38335 |
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CRC / DFC (Dictionary of Food Compounds) ID | FCQ62-K:KYV59-O |
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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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