Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:14:08 UTC |
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Update date | 2019-11-26 03:17:05 UTC |
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Primary ID | FDB019095 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 6''-Acetylglycitin |
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Description | 6''-O-Acetylglycitin, also known as glycitin 6''-O-acetate, belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one. 6''-O-Acetylglycitin is found, on average, in the highest concentration within a few different foods, such as soy beans (Glycine max), other soy product, and soy milk and in a lower concentration in soy yogurt, tofu, and yogurt. 6''-O-Acetylglycitin has also been detected, but not quantified in, pulses. This could make 6''-O-acetylglycitin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 6''-O-Acetylglycitin. |
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CAS Number | 134859-96-4 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C24H24O11 |
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IUPAC name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methyl acetate |
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InChI Identifier | InChI=1S/C24H24O11/c1-11(25)32-10-19-21(28)22(29)23(30)24(35-19)34-18-8-16-14(7-17(18)31-2)20(27)15(9-33-16)12-3-5-13(26)6-4-12/h3-9,19,21-24,26,28-30H,10H2,1-2H3/t19-,21-,22+,23-,24-/m1/s1 |
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InChI Key | DUBPGEJGGVZKDD-PFKOEMKTSA-N |
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Isomeric SMILES | COC1=CC2=C(OC=C(C2=O)C2=CC=C(O)C=C2)C=C1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O |
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Average Molecular Weight | 488.4408 |
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Monoisotopic Molecular Weight | 488.13186161 |
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Classification |
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Description | Belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Isoflavonoids |
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Sub Class | Isoflavonoid O-glycosides |
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Direct Parent | Isoflavonoid O-glycosides |
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Alternative Parents | |
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Substituents | - Isoflavonoid o-glycoside
- Isoflavonoid-7-o-glycoside
- Isoflavone
- Phenolic glycoside
- Chromone
- Glycosyl compound
- O-glycosyl compound
- Benzopyran
- 1-benzopyran
- Anisole
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Pyranone
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Monosaccharide
- Pyran
- Oxane
- Heteroaromatic compound
- Carboxylic acid ester
- Secondary alcohol
- Polyol
- Acetal
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Ether
- Oxacycle
- Organoheterocyclic compound
- Carbonyl group
- Organooxygen compound
- Organic oxide
- Alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- 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: 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 | 6''-Acetylglycitin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0abc-6323900000-1087024aa60fb94fecc5 | Spectrum | Predicted GC-MS | 6''-Acetylglycitin, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-066r-9431048000-e74ad95ef5db8191d834 | Spectrum | Predicted GC-MS | 6''-Acetylglycitin, 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 | splash10-000i-1080900000-b4cb6f070b27956e627d | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0090100000-2060d8610dbcd0df2e0a | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014r-2190000000-68f0eddd5ed04ef67654 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a5i-9140600000-25c6a64b4fd889c8ed38 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a59-9070200000-69a3ab4d3fe827ae5c81 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0apl-6090000000-87aed3525c506d814660 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-1030900000-1e38919b0e50521cb147 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0aor-8172900000-630c979d56ee07dd3e08 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-4190100000-670e3b601bdc4250844b | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0090300000-c8daba976d7d508eda27 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0290000000-d19fdd20f3f4cdbe9c62 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-001u-6591200000-78ce10efb76851ee0a17 | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 8403585 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 10228095 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | 406 |
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DrugBank ID | Not Available |
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HMDB ID | HMDB39489 |
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CRC / DFC (Dictionary of Food Compounds) ID | DHM76-K:LPC54-S |
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EAFUS ID | Not Available |
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Dr. Duke ID | 6"-O-ACETYLGLYCITIN|GLYCITEIN-7-O-BETA-D-(6"-O-ACETYL)-GLUCOSIDE |
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BIGG ID | Not Available |
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KNApSAcK ID | C00019122 |
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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 | — Rothwell JA, Pérez-Jiménez J, Neveu V, Medina-Ramon A, M'Hiri N, Garcia Lobato P, Manach C, Knox K, Eisner R, Wishart D, Scalbert A. (2013) Phenol-Explorer 3.0: a major update of the Phenol-Explorer database to incorporate data on the effects of food processing on polyphenol content. Database, 10.1093/database/bat070. — Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
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