Record Information |
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Version | 1.0 |
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Created at | 2020-08-20 21:40:28 UTC |
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Updated at | 2021-08-10 02:54:52 UTC |
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NP-MRD ID | NP0001512 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Ochrocarpin F |
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Description | 1-[5-Hydroxy-8-(2-hydroxypropan-2-yl)-6-(2-methylbutanoyl)-2-oxo-2H,8H,9H-furo[2,3-h]chromen-4-yl]propyl acetate 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. Ochrocarpin F is found in Ochrocarpos punctatus. It was first documented in 2002 (PMID: 26389497). Based on a literature review very few articles have been published on 1-[5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(2-methylbutanoyl)-2-oxo-2H,8H,9H-furo[2,3-h]chromen-4-yl]propyl acetate (PMID: 26389486) (PMID: 26389480) (PMID: 26389479) (PMID: 26389458). |
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Structure | CCC(C)C(=O)C1=C(O)C2=C(OC(=O)C=C2C(CC)OC(C)=O)C2=C1OC(C2)C(C)(C)O InChI=1S/C24H30O8/c1-7-11(3)20(27)19-21(28)18-13(15(8-2)30-12(4)25)10-17(26)32-22(18)14-9-16(24(5,6)29)31-23(14)19/h10-11,15-16,28-29H,7-9H2,1-6H3 |
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Synonyms | Value | Source |
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1-[5-Hydroxy-8-(2-hydroxypropan-2-yl)-6-(2-methylbutanoyl)-2-oxo-2H,8H,9H-furo[2,3-H]chromen-4-yl]propyl acetic acid | Generator |
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Chemical Formula | C24H30O8 |
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Average Mass | 446.4960 Da |
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Monoisotopic Mass | 446.19407 Da |
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IUPAC Name | 1-[5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(2-methylbutanoyl)-2-oxo-2H,8H,9H-furo[2,3-h]chromen-4-yl]propyl acetate |
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Traditional Name | 1-[5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(2-methylbutanoyl)-2-oxo-8H,9H-furo[2,3-h]chromen-4-yl]propyl acetate |
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CAS Registry Number | Not Available |
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SMILES | CCC(C)C(=O)C1=C(O)C2=C(OC(=O)C=C2C(CC)OC(C)=O)C2=C1OC(C2)C(C)(C)O |
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InChI Identifier | InChI=1S/C24H30O8/c1-7-11(3)20(27)19-21(28)18-13(15(8-2)30-12(4)25)10-17(26)32-22(18)14-9-16(24(5,6)29)31-23(14)19/h10-11,15-16,28-29H,7-9H2,1-6H3 |
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InChI Key | VBJCSMQHVABALD-UHFFFAOYSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 1H NMR Spectrum (1D, 500Mz MHz, CDCL3, experimental) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 1H NMR Spectrum (1D, 500Mz, CDCL3, simulated) | Rgf8b | | | 2020-08-20 | View Spectrum |
| Species |
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Species of Origin | |
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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
- Pyran
- Benzenoid
- Heteroaromatic compound
- Tertiary alcohol
- Vinylogous acid
- Lactone
- Ketone
- Carboxylic acid ester
- Oxacycle
- Monocarboxylic acid or derivatives
- Ether
- Carboxylic acid derivative
- Organoheterocyclic compound
- Organooxygen compound
- Carbonyl group
- Alcohol
- Hydrocarbon derivative
- Organic oxygen 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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Physical Properties |
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State | Not Available |
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Experimental 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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Predicted Properties | |
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