| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:05:05 UTC |
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| Update date | 2019-11-26 02:56:39 UTC |
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| Primary ID | FDB001714 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Xanthoangelol G |
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| Description | Xanthoangelol g is a member of the class of compounds known as 3-prenylated chalcones. 3-prenylated chalcones are chalcones featuring a C5-isoprenoid unit at the 3-position. Thus, xanthoangelol g is considered to be a flavonoid lipid molecule. Xanthoangelol g is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Xanthoangelol g can be found in angelica, which makes xanthoangelol g a potential biomarker for the consumption of this food product. |
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| CAS Number | 265652-88-8 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C26H30O5 |
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| IUPAC name | (2E)-1-{2-hydroxy-3-[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dien-1-yl]-4-methoxyphenyl}-3-(4-hydroxyphenyl)prop-2-en-1-one |
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| InChI Identifier | InChI=1S/C26H30O5/c1-17(2)23(28)14-6-18(3)5-12-22-25(31-4)16-13-21(26(22)30)24(29)15-9-19-7-10-20(27)11-8-19/h5,7-11,13,15-16,23,27-28,30H,1,6,12,14H2,2-4H3/b15-9+,18-5+ |
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| InChI Key | NYGYGFOLOACYGB-NKUGMWFWSA-N |
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| Isomeric SMILES | COC1=CC=C(C(=O)\C=C\C2=CC=C(O)C=C2)C(O)=C1C\C=C(/C)CCC(O)C(C)=C |
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| Average Molecular Weight | 422.5134 |
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| Monoisotopic Molecular Weight | 422.20932407 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as 3-prenylated chalcones. These are chalcones featuring a C5-isoprenoid unit at the 3-position. |
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| Kingdom | Organic compounds |
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| Super Class | Phenylpropanoids and polyketides |
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| Class | Linear 1,3-diarylpropanoids |
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| Sub Class | Chalcones and dihydrochalcones |
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| Direct Parent | 3-prenylated chalcones |
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| Alternative Parents | |
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| Substituents | - 3-prenylated chalcone
- 2'-hydroxychalcone
- Cinnamylphenol
- Hydroxycinnamic acid or derivatives
- Methoxyphenol
- Fatty alcohol
- Phenoxy compound
- Benzoyl
- Anisole
- Methoxybenzene
- Phenol ether
- Styrene
- Aryl ketone
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Fatty acyl
- Monocyclic benzene moiety
- Benzenoid
- Acryloyl-group
- Enone
- Vinylogous acid
- Alpha,beta-unsaturated ketone
- Secondary alcohol
- Ketone
- Ether
- Organooxygen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic homomonocyclic compounds |
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| External Descriptors | |
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| Ontology |
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| Ontology | No ontology term |
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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 | Not Available |
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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 | splash10-0ab9-0322900000-80c9775d1603aafbb9b7 | 2016-08-02 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-05fs-3942200000-7c904ab535f4d754212a | 2016-08-02 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00xs-6920000000-32f6929481d26b842eed | 2016-08-02 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0111900000-7992bd02d081ade641c3 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0g4i-0424900000-964bbe6ee306be1df25c | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0ap0-4590100000-b45d9f15aa620ab326f1 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0bt9-0069800000-13960e81d50f31a57ab4 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03dj-1549100000-f3ffce69451f7a59f9a3 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-06g3-4910000000-53a26af773da128dc50b | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0000900000-2898babd85cc03babde1 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-06di-0565900000-6cb34109a85615a4b748 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-3956200000-c3f88f4930980994c48a | 2021-10-21 | 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 | Not Available |
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| CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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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 | C00014461 |
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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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