| Record Information |
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| Version | 1.0 |
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| Creation Date | 2020-03-10 17:02:43 UTC |
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| Update Date | 2020-04-22 18:56:38 UTC |
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| BMDB ID | BMDB0096193 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | Dihydronaringenin-O-sulphate |
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| Description | Dihydronaringenin-O-sulphate, also known as dihydronaringenin-O-sulfuric acid, belongs to the class of organic compounds known as 2'-hydroxy-dihydrochalcones. These are organic compounds containing dihydrochalcone skeleton that carries a hydroxyl group at the 2'-position. Dihydronaringenin-O-sulphate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | |
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| Synonyms | | Value | Source |
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| Dihydronaringenin-O-sulfate | Generator | | Dihydronaringenin-O-sulfuric acid | Generator | | Dihydronaringenin-O-sulphuric acid | Generator | | {4-[3-oxo-3-(2,4,6-trihydroxyphenyl)propyl]phenyl}oxidanesulfonate | Generator | | {4-[3-oxo-3-(2,4,6-trihydroxyphenyl)propyl]phenyl}oxidanesulphonate | Generator | | {4-[3-oxo-3-(2,4,6-trihydroxyphenyl)propyl]phenyl}oxidanesulphonic acid | Generator |
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| Chemical Formula | C15H14O8S |
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| Average Molecular Weight | 354.332 |
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| Monoisotopic Molecular Weight | 354.040938114 |
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| IUPAC Name | {4-[3-oxo-3-(2,4,6-trihydroxyphenyl)propyl]phenyl}oxidanesulfonic acid |
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| Traditional Name | {4-[3-oxo-3-(2,4,6-trihydroxyphenyl)propyl]phenyl}oxidanesulfonic acid |
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| CAS Registry Number | Not Available |
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| SMILES | OC1=CC(O)=C(C(=O)CCC2=CC=C(OS(O)(=O)=O)C=C2)C(O)=C1 |
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| InChI Identifier | InChI=1S/C15H14O8S/c16-10-7-13(18)15(14(19)8-10)12(17)6-3-9-1-4-11(5-2-9)23-24(20,21)22/h1-2,4-5,7-8,16,18-19H,3,6H2,(H,20,21,22) |
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| InChI Key | IKBKWHISHDVLNO-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as 2'-hydroxy-dihydrochalcones. These are organic compounds containing dihydrochalcone skeleton that carries a hydroxyl group at the 2'-position. |
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| Kingdom | Organic compounds |
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| Super Class | Phenylpropanoids and polyketides |
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| Class | Linear 1,3-diarylpropanoids |
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| Sub Class | Chalcones and dihydrochalcones |
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| Direct Parent | 2'-Hydroxy-dihydrochalcones |
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| Alternative Parents | |
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| Substituents | - 2'-hydroxy-dihydrochalcone
- Cinnamylphenol
- Alkyl-phenylketone
- Phenylsulfate
- Butyrophenone
- Acylphloroglucinol derivative
- Arylsulfate
- Phloroglucinol derivative
- Phenylketone
- Benzenetriol
- Phenoxy compound
- Benzoyl
- Aryl ketone
- Aryl alkyl ketone
- Phenol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Monocyclic benzene moiety
- Sulfuric acid ester
- Sulfate-ester
- Sulfuric acid monoester
- Benzenoid
- Vinylogous acid
- Organic sulfuric acid or derivatives
- Ketone
- Polyol
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic homomonocyclic compounds |
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| External Descriptors | Not Available |
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| Ontology |
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| Status | Expected but not Quantified |
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| Origin | |
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| Biofunction | Not Available |
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| Application | Not Available |
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| Cellular locations | |
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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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| Spectra |
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| Spectra | |
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