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Record Information |
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| Version |
1.0 |
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| Update Date |
1/22/2018 11:54:54 AM |
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Metabolite ID | PAMDB120246 |
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Identification |
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| Name: |
scopoletin |
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| Description: | A hydroxycoumarin that is umbelliferone bearing a methoxy substituent at position 6. |
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Structure |
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| Synonyms: | - 6-Methoxy-7-hydroxycoumarin
- 6-Methylesculetin
- 6-O-Methylesculetin
- 7-Hydroxy-6-methoxy-2H-1-benzopyran-2-one
- 7-hydroxy-6-methoxycoumarin
- Scopoletin
- scopoletin
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Chemical Formula: |
C10H8O4 |
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| Average Molecular Weight: |
192.171 |
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| Monoisotopic Molecular
Weight: |
192.04225 |
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| InChI Key: |
RODXRVNMMDRFIK-UHFFFAOYSA-N |
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| InChI: | InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3 |
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| CAS
number: |
92-61-5 |
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| IUPAC Name: | 7-hydroxy-6-methoxy-2H-chromen-2-one |
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Traditional IUPAC Name: |
scopoletin |
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| SMILES: | COC2(C=C1(C(OC(=O)C=C1)=CC=2O)) |
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Chemical Taxonomy |
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Taxonomy Description | This compound belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton. |
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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 | Hydroxycoumarins |
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Direct Parent |
7-hydroxycoumarins |
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| Alternative Parents |
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| Substituents |
- 7-hydroxycoumarin
- 1-benzopyran
- Methoxyphenol
- Benzopyran
- Anisole
- Pyranone
- Alkyl aryl ether
- Benzenoid
- Pyran
- Heteroaromatic compound
- Lactone
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Ether
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic heteropolycyclic compound
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| Molecular Framework |
Aromatic heteropolycyclic compounds |
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| External Descriptors |
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Physical Properties |
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| State: |
Not Available |
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| Charge: | 0 |
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Melting point: |
204 °C |
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| Experimental Properties: |
| Property | Value | Reference |
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| Melting Point | 204 °C | 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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Biological Properties |
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| Cellular Locations: |
Not Available |
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| Reactions: | |
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Pathways: |
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Spectra |
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| Spectra: |
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References |
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| References: |
- Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.
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| Synthesis Reference: |
Not Available |
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| Material Safety Data Sheet (MSDS) |
Download (PDF) |
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Links |
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| External Links: |
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