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 02:15:59 UTC |
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Update Date | 2022-03-07 02:56:41 UTC |
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HMDB ID | HMDB0040691 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3'-(1''-(3-Methylbutanoyl))-angeloyl vaginidiol |
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Description | 3'-(1''-(3-Methylbutanoyl))-angeloyl vaginidiol belongs to the class of organic compounds known as angular furanocoumarins. These are furanocoumarins, with a structure characterized by a furan ring angularly fused to a coumarin. 3'-(1''-(3-Methylbutanoyl))-angeloyl vaginidiol has been detected, but not quantified in, a few different foods, such as fats and oils, green vegetables, and herbs and spices. This could make 3'-(1''-(3-methylbutanoyl))-angeloyl vaginidiol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3'-(1''-(3-Methylbutanoyl))-angeloyl vaginidiol. |
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Structure | C\C=C(\C)C(=O)OC1C(OC2=C1C1=C(C=C2)C=CC(=O)O1)C(C)(C)OC(=O)CC(C)C InChI=1S/C24H28O7/c1-7-14(4)23(27)30-21-19-16(10-8-15-9-11-17(25)29-20(15)19)28-22(21)24(5,6)31-18(26)12-13(2)3/h7-11,13,21-22H,12H2,1-6H3/b14-7- |
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Synonyms | Value | Source |
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8-{2-[(3-methylbutanoyl)oxy]propan-2-yl}-2-oxo-2H,8H,9H-furo[2,3-H]chromen-9-yl (2Z)-2-methylbut-2-enoic acid | HMDB |
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Chemical Formula | C24H28O7 |
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Average Molecular Weight | 428.4749 |
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Monoisotopic Molecular Weight | 428.18350325 |
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IUPAC Name | 8-{2-[(3-methylbutanoyl)oxy]propan-2-yl}-2-oxo-2H,8H,9H-furo[2,3-h]chromen-9-yl (2Z)-2-methylbut-2-enoate |
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Traditional Name | 8-{2-[(3-methylbutanoyl)oxy]propan-2-yl}-2-oxo-8H,9H-furo[2,3-h]chromen-9-yl (2Z)-2-methylbut-2-enoate |
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CAS Registry Number | 143061-67-0 |
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SMILES | C\C=C(\C)C(=O)OC1C(OC2=C1C1=C(C=C2)C=CC(=O)O1)C(C)(C)OC(=O)CC(C)C |
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InChI Identifier | InChI=1S/C24H28O7/c1-7-14(4)23(27)30-21-19-16(10-8-15-9-11-17(25)29-20(15)19)28-22(21)24(5,6)31-18(26)12-13(2)3/h7-11,13,21-22H,12H2,1-6H3/b14-7- |
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InChI Key | HQKAYCHMYMSSEQ-AUWJEWJLSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as angular furanocoumarins. These are furanocoumarins, with a structure characterized by a furan ring angularly fused to a coumarin. |
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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 | Angular furanocoumarins |
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Alternative Parents | |
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Substituents | - Angular furanocoumarin
- Benzopyran
- 1-benzopyran
- Coumaran
- Alkyl aryl ether
- Fatty acid ester
- Pyranone
- Dicarboxylic acid or derivatives
- Pyran
- Fatty acyl
- Benzenoid
- Heteroaromatic compound
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Lactone
- Carboxylic acid ester
- Oxacycle
- Ether
- Carboxylic acid derivative
- Organoheterocyclic compound
- Organic oxide
- Organooxygen compound
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- 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 | 67 - 70 °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 - 3'-(1''-(3-Methylbutanoyl))-angeloyl vaginidiol GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4u-9212000000-91224d3a83d1004bc54c | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3'-(1''-(3-Methylbutanoyl))-angeloyl vaginidiol 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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Experimental LC-MS/MS | LC-MS/MS Spectrum - 3'-(1''-(3-Methylbutanoyl))-angeloyl vaginidiol , positive-QTOF | splash10-004i-0390000000-3cd61da1408a1292cbe0 | 2017-09-14 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3'-(1''-(3-Methylbutanoyl))-angeloyl vaginidiol 10V, Positive-QTOF | splash10-004i-9227500000-e69aafe52f0fc28417e8 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3'-(1''-(3-Methylbutanoyl))-angeloyl vaginidiol 20V, Positive-QTOF | splash10-055o-9001000000-209bf9fc018d55f369d0 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3'-(1''-(3-Methylbutanoyl))-angeloyl vaginidiol 40V, Positive-QTOF | splash10-0a4i-9200000000-59175dd2e76253b66361 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3'-(1''-(3-Methylbutanoyl))-angeloyl vaginidiol 10V, Negative-QTOF | splash10-0fc0-7737900000-16323d3835b19cf12778 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3'-(1''-(3-Methylbutanoyl))-angeloyl vaginidiol 20V, Negative-QTOF | splash10-0zi3-9536100000-1dd2751ef7cb5ea83c05 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3'-(1''-(3-Methylbutanoyl))-angeloyl vaginidiol 40V, Negative-QTOF | splash10-0zgj-9320000000-bf1e69aef0d4c08a0b50 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3'-(1''-(3-Methylbutanoyl))-angeloyl vaginidiol 10V, Negative-QTOF | splash10-0udi-4900000000-016bd84a811bb68fd9e6 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3'-(1''-(3-Methylbutanoyl))-angeloyl vaginidiol 20V, Negative-QTOF | splash10-0kai-9301100000-e7620cb558e6d588e2c0 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3'-(1''-(3-Methylbutanoyl))-angeloyl vaginidiol 40V, Negative-QTOF | splash10-0a4i-9100000000-5f2342924015dfafa546 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3'-(1''-(3-Methylbutanoyl))-angeloyl vaginidiol 10V, Positive-QTOF | splash10-004j-0095000000-14680a513de181608975 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3'-(1''-(3-Methylbutanoyl))-angeloyl vaginidiol 20V, Positive-QTOF | splash10-004i-2294000000-25a2d00b05439512963e | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3'-(1''-(3-Methylbutanoyl))-angeloyl vaginidiol 40V, Positive-QTOF | splash10-0a6v-7191000000-98297096402a6965c1bc | 2021-09-25 | Wishart Lab | View Spectrum |
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