Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-09-23 05:28:06 UTC |
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Update Date | 2021-09-23 05:28:06 UTC |
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HMDB ID | HMDB0301987 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common 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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Structure | COC1=CC=C(C(=O)\C=C\C2=CC=C(O)C=C2)C(O)=C1C\C=C(/C)CCC(O)C(C)=C 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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Synonyms | Not Available |
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Chemical Formula | C26H30O5 |
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Average Molecular Weight | 422.5134 |
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Monoisotopic Molecular Weight | 422.20932407 |
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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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Traditional Name | xanthoangelol G |
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CAS Registry Number | Not Available |
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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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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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Chemical Taxonomy |
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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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Not Available | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesNot Available |
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| MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Xanthoangelol G 10V, Positive-QTOF | splash10-0ab9-0322900000-80c9775d1603aafbb9b7 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Xanthoangelol G 20V, Positive-QTOF | splash10-05fs-3942200000-7c904ab535f4d754212a | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Xanthoangelol G 40V, Positive-QTOF | splash10-00xs-6920000000-32f6929481d26b842eed | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Xanthoangelol G 10V, Negative-QTOF | splash10-00di-0111900000-7992bd02d081ade641c3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Xanthoangelol G 20V, Negative-QTOF | splash10-0g4i-0424900000-964bbe6ee306be1df25c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Xanthoangelol G 40V, Negative-QTOF | splash10-0ap0-4590100000-b45d9f15aa620ab326f1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Xanthoangelol G 10V, Positive-QTOF | splash10-0bt9-0069800000-13960e81d50f31a57ab4 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Xanthoangelol G 20V, Positive-QTOF | splash10-03dj-1549100000-f3ffce69451f7a59f9a3 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Xanthoangelol G 40V, Positive-QTOF | splash10-06g3-4910000000-53a26af773da128dc50b | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Xanthoangelol G 10V, Negative-QTOF | splash10-00di-0000900000-2898babd85cc03babde1 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Xanthoangelol G 20V, Negative-QTOF | splash10-06di-0565900000-6cb34109a85615a4b748 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Xanthoangelol G 40V, Negative-QTOF | splash10-014i-3956200000-c3f88f4930980994c48a | 2021-10-21 | Wishart Lab | View Spectrum |
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