Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:13:47 UTC |
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Update date | 2019-11-26 03:16:19 UTC |
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Primary ID | FDB018555 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 9-Hydroxy-4-(3,7-dimethyl-2,6-octadienyloxy)-psoralen |
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Description | 9-Hydroxy-4-(3,7-dimethyl-2,6-octadienyloxy)-psoralen belongs to the class of organic compounds known as 8-methoxypsoralens. These are psoralens containing a methoxy group attached at the C8 position of the psoralen group. 9-Hydroxy-4-(3,7-dimethyl-2,6-octadienyloxy)-psoralen has been detected, but not quantified in, citrus. This could make 9-hydroxy-4-(3,7-dimethyl-2,6-octadienyloxy)-psoralen a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 9-Hydroxy-4-(3,7-dimethyl-2,6-octadienyloxy)-psoralen. |
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CAS Number | 69239-53-8 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C22H24O5 |
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IUPAC name | 4-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-9-methoxy-7H-furo[3,2-g]chromen-7-one |
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InChI Identifier | InChI=1S/C22H24O5/c1-14(2)6-5-7-15(3)10-12-25-19-16-8-9-18(23)27-21(16)22(24-4)20-17(19)11-13-26-20/h6,8-11,13H,5,7,12H2,1-4H3/b15-10+ |
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InChI Key | OQHQALGVQDTJDN-XNTDXEJSSA-N |
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Isomeric SMILES | COC1=C2OC(=O)C=CC2=C(OC\C=C(/C)CCC=C(C)C)C2=C1OC=C2 |
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Average Molecular Weight | 368.423 |
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Monoisotopic Molecular Weight | 368.162373878 |
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Classification |
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Description | Belongs to the class of organic compounds known as 8-methoxypsoralens. These are psoralens containing a methoxy group attached at the C8 position of the psoralen group. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Coumarins and derivatives |
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Sub Class | Furanocoumarins |
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Direct Parent | 8-methoxypsoralens |
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Alternative Parents | |
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Substituents | - 8-methoxypsoralen
- Terpene lactone
- Aromatic monoterpenoid
- Benzopyran
- Monoterpenoid
- 1-benzopyran
- Benzofuran
- Anisole
- Alkyl aryl ether
- Pyranone
- Benzenoid
- Pyran
- Furan
- Heteroaromatic compound
- Lactone
- Ether
- Organoheterocyclic compound
- Oxacycle
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxide
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Disposition | Route of exposure: Biological location: Source: |
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Role | Biological role: |
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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 | Type | Description | Splash Key | View |
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Predicted GC-MS | 9-Hydroxy-4-(3,7-dimethyl-2,6-octadienyloxy)-psoralen, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0ukl-6479000000-c570fee77df7a705ca90 | Spectrum | Predicted GC-MS | 9-Hydroxy-4-(3,7-dimethyl-2,6-octadienyloxy)-psoralen, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 9-Hydroxy-4-(3,7-dimethyl-2,6-octadienyloxy)-psoralen, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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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 | splash10-014i-0319000000-0d729bc45ebd424287ea | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-067r-7956000000-9dd9639b04a764433fa6 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0gb9-9231000000-8852b3c18c530af8f13c | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0029000000-acf1520a0d3e19084f97 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01q9-0294000000-0bd6f5a975b7d768015d | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01p9-1970000000-43a48095b683bcd8545d | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0009000000-7b7777091d83071e8781 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01c0-0395000000-9a20284d011cc2c8affd | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0j4r-3490000000-19917ec649e2db5844eb | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-0090000000-f8867cbe344d3e6bacad | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-6090000000-9c93ca565dbaaf7ecfc2 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-001i-9170000000-9e4d88d23771b43a3309 | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 4944685 |
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ChEMBL ID | CHEMBL1934195 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 6440422 |
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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 | HMDB39057 |
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CRC / DFC (Dictionary of Food Compounds) ID | KDD33-Z:LLP00-K |
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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 | Not Available |
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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 | |
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