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 03:34:04 UTC |
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Update Date | 2021-09-23 03:34:22 UTC |
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HMDB ID | HMDB0301910 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Xanthoangelol B |
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Description | Xanthoangelol b 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 b is considered to be a flavonoid lipid molecule. Xanthoangelol b is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Xanthoangelol b can be found in angelica, which makes xanthoangelol b a potential biomarker for the consumption of this food product. |
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Structure | CC(=C)C(O)CC\C(C)=C\CC1=C(O)C=CC(C(=O)\C=C\C2=CC=C(O)C=C2)=C1O InChI=1S/C25H28O5/c1-16(2)22(27)13-5-17(3)4-11-20-24(29)15-12-21(25(20)30)23(28)14-8-18-6-9-19(26)10-7-18/h4,6-10,12,14-15,22,26-27,29-30H,1,5,11,13H2,2-3H3/b14-8+,17-4+ |
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Synonyms | Not Available |
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Chemical Formula | C25H28O5 |
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Average Molecular Weight | 408.4868 |
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Monoisotopic Molecular Weight | 408.193674006 |
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IUPAC Name | (2E)-1-{2,4-dihydroxy-3-[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dien-1-yl]phenyl}-3-(4-hydroxyphenyl)prop-2-en-1-one |
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Traditional Name | xanthoangelol B |
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CAS Registry Number | Not Available |
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SMILES | CC(=C)C(O)CC\C(C)=C\CC1=C(O)C=CC(C(=O)\C=C\C2=CC=C(O)C=C2)=C1O |
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InChI Identifier | InChI=1S/C25H28O5/c1-16(2)22(27)13-5-17(3)4-11-20-24(29)15-12-21(25(20)30)23(28)14-8-18-6-9-19(26)10-7-18/h4,6-10,12,14-15,22,26-27,29-30H,1,5,11,13H2,2-3H3/b14-8+,17-4+ |
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InChI Key | NCHZAFAGBAEJJJ-BAYITLGHSA-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
- Fatty alcohol
- Benzoyl
- Resorcinol
- Styrene
- Aryl ketone
- Phenol
- 1-hydroxy-2-unsubstituted benzenoid
- 1-hydroxy-4-unsubstituted benzenoid
- Benzenoid
- Fatty acyl
- Monocyclic benzene moiety
- Vinylogous acid
- Alpha,beta-unsaturated ketone
- Acryloyl-group
- Enone
- Secondary alcohol
- Ketone
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Organic oxygen compound
- Organic oxide
- 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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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | 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 B 10V, Positive-QTOF | splash10-052f-0339500000-9327b2eb8e2f7c38aafe | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Xanthoangelol B 20V, Positive-QTOF | splash10-05te-4943000000-ec00e56bd5b81e34a95b | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Xanthoangelol B 40V, Positive-QTOF | splash10-00xs-6910000000-8804ec65de519be5ed17 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Xanthoangelol B 10V, Negative-QTOF | splash10-0a4i-0122900000-3a5bed33452f82cf4095 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Xanthoangelol B 20V, Negative-QTOF | splash10-0a4r-0759700000-7fec078d8c566873edbc | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Xanthoangelol B 40V, Negative-QTOF | splash10-014r-5693000000-f276f147c171fa9f4117 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Xanthoangelol B 10V, Positive-QTOF | splash10-0006-0109100000-816212a0c72466d31a30 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Xanthoangelol B 20V, Positive-QTOF | splash10-000j-1719000000-3b05df514076581d9194 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Xanthoangelol B 40V, Positive-QTOF | splash10-0aba-0922000000-bfe130b4a57716e5accd | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Xanthoangelol B 10V, Negative-QTOF | splash10-052r-0009600000-9bd6f8c3066a0e45a778 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Xanthoangelol B 20V, Negative-QTOF | splash10-0avr-1329200000-773debca87c1fd597c43 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Xanthoangelol B 40V, Negative-QTOF | splash10-014i-2923000000-b43d72f251967919b7b2 | 2021-10-21 | Wishart Lab | View Spectrum |
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