| 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 | FDB001715 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB 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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| CAS Number | 265652-89-9 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C21H22O5 |
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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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| 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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| Isomeric 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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| Average Molecular Weight | 354.3964 |
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| Monoisotopic Molecular Weight | 354.146723814 |
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| Classification |
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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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| 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, Negative | splash10-0udi-0139000000-54786e8c9f08536f260a | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0fl9-9476000000-a86c9fce333d7fe902cd | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0uxr-3290000000-adb303eac6854c903907 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0009000000-a41173ab33d2457bf4cb | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0uxr-0269000000-0524d7f7af19fb4b0d0c | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-2696000000-e65a6f99fd0b4b1da089 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0269000000-5844e673df35f4ccf056 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001j-0592000000-6210d559c4e4d86016c3 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05mk-3930000000-14b854c5b3dbbf13089d | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0109000000-33038399c1a802c70144 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-053b-0894000000-a66bb532541b238890dc | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-016r-5942000000-ec9fcb6fb88b2c4cc1b6 | 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 | 6479089 |
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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 | C00014468 |
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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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