Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 00:24:38 UTC |
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Update Date | 2022-03-07 02:56:03 UTC |
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HMDB ID | HMDB0039057 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common 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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Structure | COC1=C2OC(=O)C=CC2=C(OC\C=C(/C)CCC=C(C)C)C2=C1OC=C2 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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Synonyms | Value | Source |
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Protorifamycin I | HMDB |
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Chemical Formula | C22H24O5 |
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Average Molecular Weight | 368.423 |
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Monoisotopic Molecular Weight | 368.162373878 |
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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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Traditional Name | 4-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-9-methoxyfuro[3,2-g]chromen-7-one |
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CAS Registry Number | 69239-53-8 |
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SMILES | COC1=C2OC(=O)C=CC2=C(OC\C=C(/C)CCC=C(C)C)C2=C1OC=C2 |
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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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Chemical Taxonomy |
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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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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 74.5 - 75.5 °C | 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 IndicesUnderivatized |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - 9-Hydroxy-4-(3,7-dimethyl-2,6-octadienyloxy)-psoralen GC-MS (Non-derivatized) - 70eV, Positive | splash10-0ukl-6479000000-c570fee77df7a705ca90 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 9-Hydroxy-4-(3,7-dimethyl-2,6-octadienyloxy)-psoralen GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 9-Hydroxy-4-(3,7-dimethyl-2,6-octadienyloxy)-psoralen GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9-Hydroxy-4-(3,7-dimethyl-2,6-octadienyloxy)-psoralen 10V, Positive-QTOF | splash10-014i-0319000000-0d729bc45ebd424287ea | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9-Hydroxy-4-(3,7-dimethyl-2,6-octadienyloxy)-psoralen 20V, Positive-QTOF | splash10-067r-7956000000-9dd9639b04a764433fa6 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9-Hydroxy-4-(3,7-dimethyl-2,6-octadienyloxy)-psoralen 40V, Positive-QTOF | splash10-0gb9-9231000000-8852b3c18c530af8f13c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9-Hydroxy-4-(3,7-dimethyl-2,6-octadienyloxy)-psoralen 10V, Negative-QTOF | splash10-014i-0029000000-acf1520a0d3e19084f97 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9-Hydroxy-4-(3,7-dimethyl-2,6-octadienyloxy)-psoralen 20V, Negative-QTOF | splash10-01q9-0294000000-0bd6f5a975b7d768015d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9-Hydroxy-4-(3,7-dimethyl-2,6-octadienyloxy)-psoralen 40V, Negative-QTOF | splash10-01p9-1970000000-43a48095b683bcd8545d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9-Hydroxy-4-(3,7-dimethyl-2,6-octadienyloxy)-psoralen 10V, Negative-QTOF | splash10-014i-0009000000-7b7777091d83071e8781 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9-Hydroxy-4-(3,7-dimethyl-2,6-octadienyloxy)-psoralen 20V, Negative-QTOF | splash10-01c0-0395000000-9a20284d011cc2c8affd | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9-Hydroxy-4-(3,7-dimethyl-2,6-octadienyloxy)-psoralen 40V, Negative-QTOF | splash10-0j4r-3490000000-19917ec649e2db5844eb | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9-Hydroxy-4-(3,7-dimethyl-2,6-octadienyloxy)-psoralen 10V, Positive-QTOF | splash10-001i-0090000000-f8867cbe344d3e6bacad | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9-Hydroxy-4-(3,7-dimethyl-2,6-octadienyloxy)-psoralen 20V, Positive-QTOF | splash10-001i-6090000000-9c93ca565dbaaf7ecfc2 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9-Hydroxy-4-(3,7-dimethyl-2,6-octadienyloxy)-psoralen 40V, Positive-QTOF | splash10-001i-9170000000-9e4d88d23771b43a3309 | 2021-09-25 | Wishart Lab | View Spectrum |
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