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 05:28:34 UTC |
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Update Date | 2021-09-23 05:28:34 UTC |
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HMDB ID | HMDB0301988 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Xanthoangelol H |
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Description | Xanthoangelol h belongs to hydroxycinnamic acids and derivatives class of compounds. Those are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated. Thus, xanthoangelol h is considered to be a flavonoid lipid molecule. Xanthoangelol h is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Xanthoangelol h can be found in angelica, which makes xanthoangelol h a potential biomarker for the consumption of this food product. |
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Structure | COC1=C2CC(O)C(C)(C)OC2=C(C=C1)C(=O)\C=C\C1=CC=C(O)C=C1 InChI=1S/C21H22O5/c1-21(2)19(24)12-16-18(25-3)11-9-15(20(16)26-21)17(23)10-6-13-4-7-14(22)8-5-13/h4-11,19,22,24H,12H2,1-3H3/b10-6+ |
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Synonyms | Not Available |
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Chemical Formula | C21H22O5 |
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Average Molecular Weight | 354.3964 |
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Monoisotopic Molecular Weight | 354.146723814 |
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IUPAC Name | (2E)-1-(3-hydroxy-5-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-8-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one |
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Traditional Name | xanthoangelol H |
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CAS Registry Number | Not Available |
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SMILES | COC1=C2CC(O)C(C)(C)OC2=C(C=C1)C(=O)\C=C\C1=CC=C(O)C=C1 |
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InChI Identifier | InChI=1S/C21H22O5/c1-21(2)19(24)12-16-18(25-3)11-9-15(20(16)26-21)17(23)10-6-13-4-7-14(22)8-5-13/h4-11,19,22,24H,12H2,1-3H3/b10-6+ |
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InChI Key | BLZMHRPUJFCGIJ-UXBLZVDNSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. Hydroxycinnamic acids and derivatives are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Cinnamic acids and derivatives |
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Sub Class | Hydroxycinnamic acids and derivatives |
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Direct Parent | Hydroxycinnamic acids and derivatives |
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Alternative Parents | |
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Substituents | - Hydroxycinnamic acid or derivatives
- 2,2-dimethyl-1-benzopyran
- Chromane
- Benzopyran
- 1-benzopyran
- Anisole
- Styrene
- Aryl ketone
- Alkyl aryl ether
- Phenol
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Monocyclic benzene moiety
- Alpha,beta-unsaturated ketone
- Acryloyl-group
- Enone
- Secondary alcohol
- Ketone
- Organoheterocyclic compound
- Oxacycle
- Ether
- Organooxygen compound
- Alcohol
- Organic oxide
- Organic oxygen compound
- Hydrocarbon derivative
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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 H 10V, Negative-QTOF | splash10-0udi-0139000000-54786e8c9f08536f260a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Xanthoangelol H 20V, Negative-QTOF | splash10-0fl9-9476000000-a86c9fce333d7fe902cd | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Xanthoangelol H 40V, Negative-QTOF | splash10-0uxr-3290000000-adb303eac6854c903907 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Xanthoangelol H 10V, Negative-QTOF | splash10-0udi-0009000000-a41173ab33d2457bf4cb | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Xanthoangelol H 20V, Negative-QTOF | splash10-0uxr-0269000000-0524d7f7af19fb4b0d0c | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Xanthoangelol H 40V, Negative-QTOF | splash10-014i-2696000000-e65a6f99fd0b4b1da089 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Xanthoangelol H 10V, Positive-QTOF | splash10-0a4i-0269000000-5844e673df35f4ccf056 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Xanthoangelol H 20V, Positive-QTOF | splash10-001j-0592000000-6210d559c4e4d86016c3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Xanthoangelol H 40V, Positive-QTOF | splash10-05mk-3930000000-14b854c5b3dbbf13089d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Xanthoangelol H 10V, Positive-QTOF | splash10-0a4i-0109000000-33038399c1a802c70144 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Xanthoangelol H 20V, Positive-QTOF | splash10-053b-0894000000-a66bb532541b238890dc | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Xanthoangelol H 40V, Positive-QTOF | splash10-016r-5942000000-ec9fcb6fb88b2c4cc1b6 | 2021-10-21 | Wishart Lab | View Spectrum |
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