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 00:24:44 UTC |
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Update Date | 2022-03-07 02:56:03 UTC |
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HMDB ID | HMDB0039059 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (R)-Heraclenol 2'-(3-methylbutanoate) |
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Description | (R)-Heraclenol 2'-(3-methylbutanoate) belongs to the class of organic compounds known as psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one (R)-Heraclenol 2'-(3-methylbutanoate) 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 (R)-heraclenol 2'-(3-methylbutanoate) a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (R)-Heraclenol 2'-(3-methylbutanoate). |
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Structure | CC(C)CC(=O)OC(COC1=C2OC(=O)C=CC2=CC2=C1OC=C2)C(C)(C)O InChI=1S/C21H24O7/c1-12(2)9-17(23)27-15(21(3,4)24)11-26-20-18-14(7-8-25-18)10-13-5-6-16(22)28-19(13)20/h5-8,10,12,15,24H,9,11H2,1-4H3 |
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Synonyms | Value | Source |
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(R)-Heraclenol 2'-(3-methylbutanoic acid) | Generator | 3-Hydroxy-3-methyl-1-({7-oxo-7H-furo[3,2-g]chromen-9-yl}oxy)butan-2-yl 3-methylbutanoic acid | Generator |
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Chemical Formula | C21H24O7 |
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Average Molecular Weight | 388.4111 |
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Monoisotopic Molecular Weight | 388.152203122 |
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IUPAC Name | 3-hydroxy-3-methyl-1-({7-oxo-7H-furo[3,2-g]chromen-9-yl}oxy)butan-2-yl 3-methylbutanoate |
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Traditional Name | 3-hydroxy-3-methyl-1-({7-oxofuro[3,2-g]chromen-9-yl}oxy)butan-2-yl 3-methylbutanoate |
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CAS Registry Number | Not Available |
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SMILES | CC(C)CC(=O)OC(COC1=C2OC(=O)C=CC2=CC2=C1OC=C2)C(C)(C)O |
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InChI Identifier | InChI=1S/C21H24O7/c1-12(2)9-17(23)27-15(21(3,4)24)11-26-20-18-14(7-8-25-18)10-13-5-6-16(22)28-19(13)20/h5-8,10,12,15,24H,9,11H2,1-4H3 |
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InChI Key | AEXJMQYVIPHZDJ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one. |
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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 | Psoralens |
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Alternative Parents | |
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Substituents | - Psoralen
- Benzopyran
- 1-benzopyran
- Benzofuran
- Alkyl aryl ether
- Fatty acid ester
- Pyranone
- Fatty acyl
- Benzenoid
- Pyran
- Heteroaromatic compound
- Tertiary alcohol
- Furan
- Carboxylic acid ester
- Lactone
- Carboxylic acid derivative
- Oxacycle
- Ether
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Alcohol
- Carbonyl group
- 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 | 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 | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | 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 IndicesUnderivatizedDerivatized |
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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 - (R)-Heraclenol 2'-(3-methylbutanoate) GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-9101000000-554ca61cf49f50d940f9 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (R)-Heraclenol 2'-(3-methylbutanoate) GC-MS (1 TMS) - 70eV, Positive | splash10-001r-9601100000-8d8c7c8d67ec167b2c92 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (R)-Heraclenol 2'-(3-methylbutanoate) 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 - (R)-Heraclenol 2'-(3-methylbutanoate) , positive-QTOF | splash10-0uxr-0790000000-3f6467fa8f1affee0d7d | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - (R)-Heraclenol 2'-(3-methylbutanoate) , positive-QTOF | splash10-0uk9-0980000000-33638028526ae4f978ed | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - (R)-Heraclenol 2'-(3-methylbutanoate) , positive-QTOF | splash10-0uxr-0490000000-f778d5f079cfdef2b3ca | 2017-09-14 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-Heraclenol 2'-(3-methylbutanoate) 10V, Positive-QTOF | splash10-000i-4049000000-0785754b34277c4f15d8 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-Heraclenol 2'-(3-methylbutanoate) 20V, Positive-QTOF | splash10-052o-9133000000-401298932f55813ef626 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-Heraclenol 2'-(3-methylbutanoate) 40V, Positive-QTOF | splash10-0zg3-9380000000-524170145ef2563ac4f4 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-Heraclenol 2'-(3-methylbutanoate) 10V, Negative-QTOF | splash10-0udr-1149000000-9707f9fa0bca16528789 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-Heraclenol 2'-(3-methylbutanoate) 20V, Negative-QTOF | splash10-0udi-1491000000-e91d80385dce3fb4376c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-Heraclenol 2'-(3-methylbutanoate) 40V, Negative-QTOF | splash10-0a4i-3930000000-c0a7b3e66d44731706e0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-Heraclenol 2'-(3-methylbutanoate) 10V, Positive-QTOF | splash10-000i-1097000000-6b54644babd6ebbd1f67 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-Heraclenol 2'-(3-methylbutanoate) 20V, Positive-QTOF | splash10-0f6x-9140000000-07d77732e6f7b1fa0cda | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-Heraclenol 2'-(3-methylbutanoate) 40V, Positive-QTOF | splash10-052f-9430000000-cac6c9002ac0917595bc | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-Heraclenol 2'-(3-methylbutanoate) 10V, Negative-QTOF | splash10-000i-0094000000-3a9c86ead5670fd990ee | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-Heraclenol 2'-(3-methylbutanoate) 20V, Negative-QTOF | splash10-0udi-2690000000-5623af19ba567ada604f | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-Heraclenol 2'-(3-methylbutanoate) 40V, Negative-QTOF | splash10-0udi-1590000000-1954c175edffad39994d | 2021-09-23 | Wishart Lab | View Spectrum |
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