| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-28 07:38:27 UTC |
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| Updated at | 2022-04-28 07:38:27 UTC |
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| NP-MRD ID | NP0063173 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Khelmarin B |
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| Description | (9S)-9,10-Dihydro-8,8-dimethyl-10beta-[(8,8-dimethyl-2-oxo-2H,8H-benzo[1,2-b:5,4-B']dipyran-5-yl)oxy]-9beta-hydroxy-2H,8H-benzo[1,2-b:3,4-B']dipyran-2-one belongs to the class of organic compounds known as linear pyranocoumarins. These are organic compounds containing a pyran (or a hydrogenated derivative) linearly fused to a coumarin moiety. Khelmarin B is found in Citrus canariculata. Based on a literature review very few articles have been published on (9S)-9,10-Dihydro-8,8-dimethyl-10beta-[(8,8-dimethyl-2-oxo-2H,8H-benzo[1,2-b:5,4-B']dipyran-5-yl)oxy]-9beta-hydroxy-2H,8H-benzo[1,2-b:3,4-B']dipyran-2-one. |
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| Structure | |
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| Synonyms | | Value | Source |
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| (9S)-9,10-Dihydro-8,8-dimethyl-10b-[(8,8-dimethyl-2-oxo-2H,8H-benzo[1,2-b:5,4-b']dipyran-5-yl)oxy]-9b-hydroxy-2H,8H-benzo[1,2-b:3,4-b']dipyran-2-one | Generator | | (9S)-9,10-Dihydro-8,8-dimethyl-10β-[(8,8-dimethyl-2-oxo-2H,8H-benzo[1,2-b:5,4-b']dipyran-5-yl)oxy]-9β-hydroxy-2H,8H-benzo[1,2-b:3,4-b']dipyran-2-one | Generator |
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| Chemical Formula | C28H24O8 |
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| Average Mass | 488.4920 Da |
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| Monoisotopic Mass | 488.14712 Da |
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| IUPAC Name | (13S,14S)-14-({2,2-dimethyl-8-oxo-2H,8H-pyrano[3,2-g]chromen-5-yl}oxy)-13-hydroxy-12,12-dimethyl-3,11-dioxatricyclo[8.4.0.0^{2,7}]tetradeca-1,5,7,9-tetraen-4-one |
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| Traditional Name | (13S,14S)-14-({2,2-dimethyl-8-oxopyrano[3,2-g]chromen-5-yl}oxy)-13-hydroxy-12,12-dimethyl-3,11-dioxatricyclo[8.4.0.0^{2,7}]tetradeca-1,5,7,9-tetraen-4-one |
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| CAS Registry Number | Not Available |
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| SMILES | Not Available |
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| InChI Identifier | Not Available |
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| InChI Key | KULXGDVSYFDVNX-UIOOFZCWSA-N |
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| Experimental Spectra |
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| Not Available | | Predicted Spectra |
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| Not Available | | Chemical Shift Submissions |
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| Not Available | | Species |
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| Species of Origin | | Species Name | Source | Reference |
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| Citrus canariculata | Plant | |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as linear pyranocoumarins. These are organic compounds containing a pyran (or a hydrogenated derivative) linearly fused to a coumarin moiety. |
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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 | Pyranocoumarins |
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| Direct Parent | Linear pyranocoumarins |
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| Alternative Parents | |
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| Substituents | - Linear pyranocoumarin
- Angular pyranocoumarin
- Pyranochromene
- 2,2-dimethyl-1-benzopyran
- Chromane
- Benzopyran
- 1-benzopyran
- Phenol ether
- Alkyl aryl ether
- Pyranone
- Benzenoid
- Pyran
- Heteroaromatic compound
- Lactone
- Secondary alcohol
- Oxacycle
- Ether
- Organoheterocyclic compound
- Organooxygen compound
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen 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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| 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 | Not Available |
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