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 02:01:44 UTC |
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Update Date | 2022-03-07 02:56:36 UTC |
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HMDB ID | HMDB0040481 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Dihydroisocycloartomunin |
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Description | Dihydroisocycloartomunin belongs to the class of organic compounds known as pyranoflavonoids. Pyranoflavonoids are compounds containing a pyran ring fused to a 2-phenyl-1,4-benzopyran skeleton. Thus, dihydroisocycloartomunin is considered to be a flavonoid. Dihydroisocycloartomunin has been detected, but not quantified in, breadfruits (Artocarpus altilis) and fruits. This could make dihydroisocycloartomunin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Dihydroisocycloartomunin. |
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Structure | COC1=C(O)C=C2OC(C=C(C)C)C3=C(OC4=C(CC=C(C)C)C(O)=CC(O)=C4C3=O)C2=C1 InChI=1S/C26H26O7/c1-12(2)6-7-14-16(27)10-18(29)22-24(30)23-21(8-13(3)4)32-19-11-17(28)20(31-5)9-15(19)26(23)33-25(14)22/h6,8-11,21,27-29H,7H2,1-5H3 |
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Synonyms | Value | Source |
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3,8,10-Trihydroxy-2-methoxy-11-(3-methyl-2-butenyl)-6-(2-methyl-1-propenyl)-6H,7H-[1]benzopyrano[4,3-b][1]benzopyran-7-one | HMDB |
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Chemical Formula | C26H26O7 |
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Average Molecular Weight | 450.4804 |
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Monoisotopic Molecular Weight | 450.167853186 |
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IUPAC Name | 1,3,8-trihydroxy-7-methoxy-4-(3-methylbut-2-en-1-yl)-11-(2-methylprop-1-en-1-yl)-11,12-dihydro-5,10-dioxatetraphen-12-one |
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Traditional Name | dihydroisocycloartomunin |
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CAS Registry Number | 145643-97-6 |
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SMILES | COC1=C(O)C=C2OC(C=C(C)C)C3=C(OC4=C(CC=C(C)C)C(O)=CC(O)=C4C3=O)C2=C1 |
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InChI Identifier | InChI=1S/C26H26O7/c1-12(2)6-7-14-16(27)10-18(29)22-24(30)23-21(8-13(3)4)32-19-11-17(28)20(31-5)9-15(19)26(23)33-25(14)22/h6,8-11,21,27-29H,7H2,1-5H3 |
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InChI Key | JFHXTPDDKBBGNW-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as pyranoflavonoids. Pyranoflavonoids are compounds containing a pyran ring fused to a 2-phenyl-1,4-benzopyran skeleton. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Flavonoids |
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Sub Class | Pyranoflavonoids |
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Direct Parent | Pyranoflavonoids |
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Alternative Parents | |
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Substituents | - Pyranoflavonoid
- Chromone
- Benzopyran
- 1-benzopyran
- Anisole
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Pyranone
- Benzenoid
- Pyran
- Heteroaromatic compound
- Vinylogous acid
- Oxacycle
- Ether
- Polyol
- Organoheterocyclic compound
- Organic oxygen compound
- Organic oxide
- Organooxygen 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 | |
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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 | 250 - 252 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 0.0028 mg/L @ 25 °C (est) | The Good Scents Company Information System | 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Dihydroisocycloartomunin,1TMS,isomer #1 | COC1=CC2=C(C=C1O[Si](C)(C)C)OC(C=C(C)C)C1=C2OC2=C(CC=C(C)C)C(O)=CC(O)=C2C1=O | 3795.4 | Semi standard non polar | 33892256 | Dihydroisocycloartomunin,1TMS,isomer #2 | COC1=CC2=C(C=C1O)OC(C=C(C)C)C1=C2OC2=C(CC=C(C)C)C(O[Si](C)(C)C)=CC(O)=C2C1=O | 3777.2 | Semi standard non polar | 33892256 | Dihydroisocycloartomunin,1TMS,isomer #3 | COC1=CC2=C(C=C1O)OC(C=C(C)C)C1=C2OC2=C(CC=C(C)C)C(O)=CC(O[Si](C)(C)C)=C2C1=O | 3776.5 | Semi standard non polar | 33892256 | Dihydroisocycloartomunin,2TMS,isomer #1 | COC1=CC2=C(C=C1O[Si](C)(C)C)OC(C=C(C)C)C1=C2OC2=C(CC=C(C)C)C(O[Si](C)(C)C)=CC(O)=C2C1=O | 3684.5 | Semi standard non polar | 33892256 | Dihydroisocycloartomunin,2TMS,isomer #2 | COC1=CC2=C(C=C1O[Si](C)(C)C)OC(C=C(C)C)C1=C2OC2=C(CC=C(C)C)C(O)=CC(O[Si](C)(C)C)=C2C1=O | 3690.9 | Semi standard non polar | 33892256 | Dihydroisocycloartomunin,2TMS,isomer #3 | COC1=CC2=C(C=C1O)OC(C=C(C)C)C1=C2OC2=C(CC=C(C)C)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C1=O | 3662.5 | Semi standard non polar | 33892256 | Dihydroisocycloartomunin,3TMS,isomer #1 | COC1=CC2=C(C=C1O[Si](C)(C)C)OC(C=C(C)C)C1=C2OC2=C(CC=C(C)C)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C1=O | 3633.2 | Semi standard non polar | 33892256 | Dihydroisocycloartomunin,1TBDMS,isomer #1 | COC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)OC(C=C(C)C)C1=C2OC2=C(CC=C(C)C)C(O)=CC(O)=C2C1=O | 4034.8 | Semi standard non polar | 33892256 | Dihydroisocycloartomunin,1TBDMS,isomer #2 | COC1=CC2=C(C=C1O)OC(C=C(C)C)C1=C2OC2=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O)=C2C1=O | 3998.3 | Semi standard non polar | 33892256 | Dihydroisocycloartomunin,1TBDMS,isomer #3 | COC1=CC2=C(C=C1O)OC(C=C(C)C)C1=C2OC2=C(CC=C(C)C)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C2C1=O | 3997.1 | Semi standard non polar | 33892256 | Dihydroisocycloartomunin,2TBDMS,isomer #1 | COC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)OC(C=C(C)C)C1=C2OC2=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O)=C2C1=O | 4094.8 | Semi standard non polar | 33892256 | Dihydroisocycloartomunin,2TBDMS,isomer #2 | COC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)OC(C=C(C)C)C1=C2OC2=C(CC=C(C)C)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C2C1=O | 4112.3 | Semi standard non polar | 33892256 | Dihydroisocycloartomunin,2TBDMS,isomer #3 | COC1=CC2=C(C=C1O)OC(C=C(C)C)C1=C2OC2=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C2C1=O | 4077.7 | Semi standard non polar | 33892256 | Dihydroisocycloartomunin,3TBDMS,isomer #1 | COC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)OC(C=C(C)C)C1=C2OC2=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C2C1=O | 4199.7 | Semi standard non polar | 33892256 |
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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 - Dihydroisocycloartomunin GC-MS (Non-derivatized) - 70eV, Positive | splash10-000i-1143900000-d5083b17a431bf501d49 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Dihydroisocycloartomunin GC-MS (3 TMS) - 70eV, Positive | splash10-0udi-1000029000-ddd4a95838ddfa910f56 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Dihydroisocycloartomunin 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 - Dihydroisocycloartomunin 10V, Positive-QTOF | splash10-0udi-1201900000-2d74a9b3cf15dcca0b75 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydroisocycloartomunin 20V, Positive-QTOF | splash10-00r2-6359800000-3952cdcdd4c2c98c3138 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydroisocycloartomunin 40V, Positive-QTOF | splash10-0a4i-9200000000-9918d5c36957f1dad1b7 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydroisocycloartomunin 10V, Negative-QTOF | splash10-0002-0000900000-da08b6d1a7b9b768e0ef | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydroisocycloartomunin 20V, Negative-QTOF | splash10-000t-1003900000-08e70cde01151d1f0979 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydroisocycloartomunin 40V, Negative-QTOF | splash10-057i-3229500000-e270ea49531abce8aaa0 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydroisocycloartomunin 10V, Positive-QTOF | splash10-0udi-0000900000-30d6dbec2c40cf11fac9 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydroisocycloartomunin 20V, Positive-QTOF | splash10-0udi-0000900000-30d6dbec2c40cf11fac9 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydroisocycloartomunin 40V, Positive-QTOF | splash10-0uk9-0092500000-7f220ac864f2d59d8a14 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydroisocycloartomunin 10V, Negative-QTOF | splash10-0002-0000900000-158c2738b67dc7435f5a | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydroisocycloartomunin 20V, Negative-QTOF | splash10-0002-0000900000-158c2738b67dc7435f5a | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydroisocycloartomunin 40V, Negative-QTOF | splash10-00xs-0190200000-e4bd52bf4e1fcc376956 | 2021-09-22 | Wishart Lab | View Spectrum |
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