Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 17:38:10 UTC |
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Update Date | 2022-03-07 02:52:38 UTC |
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HMDB ID | HMDB0030650 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(1-oxobutyl)-4-propyl-2H-furo[2,3-h]-1-benzopyran-2-one |
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Description | 8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(1-oxobutyl)-4-propyl-2H-furo[2,3-h]-1-benzopyran-2-one, also known as 6-butyryl-8,9-dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-4-propylfuro[2,3-H]coumarin or mammea b/ac cyclo F, 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. Based on a literature review very few articles have been published on 8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(1-oxobutyl)-4-propyl-2H-furo[2,3-h]-1-benzopyran-2-one. |
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Structure | CCCC(=O)C1=C2OC(CC2=C2OC(=O)C=C(CCC)C2=C1O)C(C)(C)O InChI=1S/C21H26O6/c1-5-7-11-9-15(23)27-19-12-10-14(21(3,4)25)26-20(12)17(13(22)8-6-2)18(24)16(11)19/h9,14,24-25H,5-8,10H2,1-4H3 |
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Synonyms | Value | Source |
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6-Butyryl-8,9-dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-4-propylfuro[2,3-H]coumarin | HMDB | Mammea b/ac cyclo F | HMDB |
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Chemical Formula | C21H26O6 |
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Average Molecular Weight | 374.4275 |
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Monoisotopic Molecular Weight | 374.172938564 |
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IUPAC Name | 6-butanoyl-5-hydroxy-8-(2-hydroxypropan-2-yl)-4-propyl-2H,8H,9H-furo[2,3-h]chromen-2-one |
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Traditional Name | 6-butanoyl-5-hydroxy-8-(2-hydroxypropan-2-yl)-4-propyl-8H,9H-furo[2,3-h]chromen-2-one |
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CAS Registry Number | 38537-82-5 |
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SMILES | CCCC(=O)C1=C2OC(CC2=C2OC(=O)C=C(CCC)C2=C1O)C(C)(C)O |
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InChI Identifier | InChI=1S/C21H26O6/c1-5-7-11-9-15(23)27-19-12-10-14(21(3,4)25)26-20(12)17(13(22)8-6-2)18(24)16(11)19/h9,14,24-25H,5-8,10H2,1-4H3 |
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InChI Key | AHRWRZGWPYCGMI-UHFFFAOYSA-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
- Butyrophenone
- Benzopyran
- 1-benzopyran
- Coumaran
- Aryl alkyl ketone
- Aryl ketone
- Alkyl aryl ether
- Pyranone
- Benzenoid
- Pyran
- Heteroaromatic compound
- Vinylogous acid
- Tertiary alcohol
- Ketone
- Lactone
- Oxacycle
- Ether
- Organoheterocyclic compound
- Alcohol
- Hydrocarbon derivative
- Organic oxygen compound
- Organic oxide
- Organooxygen compound
- 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 | Not Available |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | |
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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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8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(1-oxobutyl)-4-propyl-2H-furo[2,3-h]-1-benzopyran-2-one,1TMS,isomer #1 | CCCC(=O)C1=C2OC(C(C)(C)O)CC2=C2OC(=O)C=C(CCC)C2=C1O[Si](C)(C)C | 2866.1 | Semi standard non polar | 33892256 | 8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(1-oxobutyl)-4-propyl-2H-furo[2,3-h]-1-benzopyran-2-one,1TMS,isomer #2 | CCCC(=O)C1=C2OC(C(C)(C)O[Si](C)(C)C)CC2=C2OC(=O)C=C(CCC)C2=C1O | 2882.5 | Semi standard non polar | 33892256 | 8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(1-oxobutyl)-4-propyl-2H-furo[2,3-h]-1-benzopyran-2-one,2TMS,isomer #1 | CCCC(=O)C1=C2OC(C(C)(C)O[Si](C)(C)C)CC2=C2OC(=O)C=C(CCC)C2=C1O[Si](C)(C)C | 2897.3 | Semi standard non polar | 33892256 | 8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(1-oxobutyl)-4-propyl-2H-furo[2,3-h]-1-benzopyran-2-one,1TBDMS,isomer #1 | CCCC(=O)C1=C2OC(C(C)(C)O)CC2=C2OC(=O)C=C(CCC)C2=C1O[Si](C)(C)C(C)(C)C | 3097.3 | Semi standard non polar | 33892256 | 8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(1-oxobutyl)-4-propyl-2H-furo[2,3-h]-1-benzopyran-2-one,1TBDMS,isomer #2 | CCCC(=O)C1=C2OC(C(C)(C)O[Si](C)(C)C(C)(C)C)CC2=C2OC(=O)C=C(CCC)C2=C1O | 3115.3 | Semi standard non polar | 33892256 | 8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(1-oxobutyl)-4-propyl-2H-furo[2,3-h]-1-benzopyran-2-one,2TBDMS,isomer #1 | CCCC(=O)C1=C2OC(C(C)(C)O[Si](C)(C)C(C)(C)C)CC2=C2OC(=O)C=C(CCC)C2=C1O[Si](C)(C)C(C)(C)C | 3349.0 | 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 - 8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(1-oxobutyl)-4-propyl-2H-furo[2,3-h]-1-benzopyran-2-one GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-8129000000-158a31cf9cb6156bf3c5 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(1-oxobutyl)-4-propyl-2H-furo[2,3-h]-1-benzopyran-2-one GC-MS (2 TMS) - 70eV, Positive | splash10-0fhi-9520440000-a833c314fa7befb3aa68 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(1-oxobutyl)-4-propyl-2H-furo[2,3-h]-1-benzopyran-2-one 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 - 8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(1-oxobutyl)-4-propyl-2H-furo[2,3-h]-1-benzopyran-2-one 10V, Positive-QTOF | splash10-056r-0009000000-c5fecb41eb0bbf48c45b | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(1-oxobutyl)-4-propyl-2H-furo[2,3-h]-1-benzopyran-2-one 20V, Positive-QTOF | splash10-08j0-2019000000-9194746b460d77b08b27 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(1-oxobutyl)-4-propyl-2H-furo[2,3-h]-1-benzopyran-2-one 40V, Positive-QTOF | splash10-0a5c-2090000000-f6ea5249f7ad49b4908e | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(1-oxobutyl)-4-propyl-2H-furo[2,3-h]-1-benzopyran-2-one 10V, Negative-QTOF | splash10-00di-0009000000-b4cc5aa0b35ae4c7e1cd | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(1-oxobutyl)-4-propyl-2H-furo[2,3-h]-1-benzopyran-2-one 20V, Negative-QTOF | splash10-0l6r-2039000000-4261801f1cb0a2abdc01 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(1-oxobutyl)-4-propyl-2H-furo[2,3-h]-1-benzopyran-2-one 40V, Negative-QTOF | splash10-0600-4193000000-5d9c7ce1a9eab8248bee | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(1-oxobutyl)-4-propyl-2H-furo[2,3-h]-1-benzopyran-2-one 10V, Negative-QTOF | splash10-00di-0009000000-4c8686ce268f4e78c86b | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(1-oxobutyl)-4-propyl-2H-furo[2,3-h]-1-benzopyran-2-one 20V, Negative-QTOF | splash10-00di-0019000000-d7d8208b2cd92108b577 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(1-oxobutyl)-4-propyl-2H-furo[2,3-h]-1-benzopyran-2-one 40V, Negative-QTOF | splash10-000g-7191000000-0eb2fa6e1a61b2568755 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(1-oxobutyl)-4-propyl-2H-furo[2,3-h]-1-benzopyran-2-one 10V, Positive-QTOF | splash10-004i-0009000000-4c15654bc7c3dc74190a | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(1-oxobutyl)-4-propyl-2H-furo[2,3-h]-1-benzopyran-2-one 20V, Positive-QTOF | splash10-004i-0019000000-fa11b42da471006430c4 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(1-oxobutyl)-4-propyl-2H-furo[2,3-h]-1-benzopyran-2-one 40V, Positive-QTOF | splash10-03kl-2093000000-3275356c6f610a8b7cc9 | 2021-09-25 | Wishart Lab | View Spectrum |
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