Record Information |
---|
Version | 1.0 |
---|
Creation date | 2019-10-15 22:55:16 UTC |
---|
Update date | 2019-10-15 22:55:19 UTC |
---|
Primary ID | FDB093659 |
---|
Secondary Accession Numbers | Not Available |
---|
Chemical Information |
---|
FooDB Name | 5-(3',4',5'-Trihydroxyphenyl)-γ-valerolactone 4'-sulfate |
---|
Description | 5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-4'-O-sulphate belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. 5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-4'-O-sulphate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
---|
CAS Number | Not Available |
---|
Structure | |
---|
Synonyms | |
---|
Predicted Properties | |
---|
Chemical Formula | C11H12O8S |
---|
IUPAC name | {2,6-dihydroxy-4-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acid |
---|
InChI Identifier | InChI=1S/C11H12O8S/c12-8-4-6(3-7-1-2-10(14)18-7)5-9(13)11(8)19-20(15,16)17/h4-5,7,12-13H,1-3H2,(H,15,16,17) |
---|
InChI Key | NPIMUIQBYBJSBB-UHFFFAOYSA-N |
---|
Isomeric SMILES | OC1=CC(CC2CCC(=O)O2)=CC(O)=C1OS(O)(=O)=O |
---|
Average Molecular Weight | 304.273 |
---|
Monoisotopic Molecular Weight | 304.02528805 |
---|
Classification |
---|
Description | Belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic acids and derivatives |
---|
Class | Organic sulfuric acids and derivatives |
---|
Sub Class | Arylsulfates |
---|
Direct Parent | Phenylsulfates |
---|
Alternative Parents | |
---|
Substituents | - Phenylsulfate
- Phenoxy compound
- Resorcinol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Gamma butyrolactone
- Benzenoid
- Sulfuric acid ester
- Sulfate-ester
- Sulfuric acid monoester
- Tetrahydrofuran
- Carboxylic acid ester
- Lactone
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Oxacycle
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxygen compound
- Organic oxide
- Carbonyl group
- Aromatic heteromonocyclic compound
|
---|
Molecular Framework | Aromatic heteromonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
|
Foods | Cocoa and cocoa products Nuts and legumes: Fruits and vegetables: Beverages: |
---|
Physico-Chemical Properties |
---|
Physico-Chemical Properties - Experimental | |
---|
Spectra |
---|
Spectra | |
---|
EI-MS/GC-MS | Type | Description | Splash Key | View |
---|
Predicted GC-MS | 5-(3',4',5'-Trihydroxyphenyl)-γ-valerolactone 4'-sulfate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0fw9-4390000000-b336ad82ca2af2de10a1 | Spectrum | Predicted GC-MS | 5-(3',4',5'-Trihydroxyphenyl)-γ-valerolactone 4'-sulfate, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0109-5009100000-83756d89973928561e28 | Spectrum | Predicted GC-MS | 5-(3',4',5'-Trihydroxyphenyl)-γ-valerolactone 4'-sulfate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 5-(3',4',5'-Trihydroxyphenyl)-γ-valerolactone 4'-sulfate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
|
---|
MS/MS | Type | Description | Splash Key | View |
---|
Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0089000000-ffdaa8b188f0e6f6d74d | 2017-10-06 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004r-1290000000-6eab64d618579fcfe29c | 2017-10-06 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014r-9810000000-f105b23c9d323f1cef23 | 2017-10-06 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0039000000-52452c90fc6fc223bd0f | 2017-10-06 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-2292000000-95890528ff28b22d5aff | 2017-10-06 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0036-9310000000-368bbf2a6eec4eb7f19d | 2017-10-06 | View Spectrum |
|
---|
NMR | Not Available |
---|
External Links |
---|
ChemSpider ID | Not Available |
---|
ChEMBL ID | Not Available |
---|
KEGG Compound ID | Not Available |
---|
Pubchem Compound ID | Not Available |
---|
Pubchem Substance ID | Not Available |
---|
ChEBI ID | Not Available |
---|
Phenol-Explorer ID | Not Available |
---|
DrugBank ID | Not Available |
---|
HMDB ID | Not Available |
---|
CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
---|
EAFUS ID | Not Available |
---|
Dr. Duke ID | Not Available |
---|
BIGG ID | Not Available |
---|
KNApSAcK ID | Not Available |
---|
HET ID | Not Available |
---|
Food Biomarker Ontology | FOBI:030510 |
---|
VMH ID | Not Available |
---|
Flavornet ID | Not Available |
---|
GoodScent ID | Not Available |
---|
SuperScent ID | Not Available |
---|
Wikipedia ID | Not Available |
---|
Phenol-Explorer Metabolite ID | Not Available |
---|
Duplicate IDS | Not Available |
---|
Old DFC IDS | Not Available |
---|
Associated Foods |
---|
|
Biological Effects and Interactions |
---|
Health Effects / Bioactivities | Not Available |
---|
Enzymes | Not Available |
---|
Pathways | Not Available |
---|
Metabolism | Not Available |
---|
Biosynthesis | Not Available |
---|
Organoleptic Properties |
---|
Flavours | Not Available |
---|
Files |
---|
MSDS | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
General Reference | Not Available |
---|
Content Reference | |
---|