Record Information |
---|
Version | 1.0 |
---|
Creation date | 2012-01-13 17:26:05 UTC |
---|
Update date | 2015-07-21 07:01:25 UTC |
---|
Primary ID | FDB029840 |
---|
Secondary Accession Numbers | Not Available |
---|
Chemical Information |
---|
FooDB Name | 4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid |
---|
Description | 4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain. Based on a literature review a small amount of articles have been published on 4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid. |
---|
CAS Number | Not Available |
---|
Structure | |
---|
Synonyms | |
---|
Predicted Properties | |
---|
Chemical Formula | C11H14O5 |
---|
IUPAC name | 5-(3,4-dihydroxyphenyl)-4-hydroxypentanoic acid |
---|
InChI Identifier | InChI=1S/C11H14O5/c12-8(2-4-11(15)16)5-7-1-3-9(13)10(14)6-7/h1,3,6,8,12-14H,2,4-5H2,(H,15,16) |
---|
InChI Key | JDBYFCLHVYVXCX-UHFFFAOYSA-N |
---|
Isomeric SMILES | OC(CCC(O)=O)CC1=CC(O)=C(O)C=C1 |
---|
Average Molecular Weight | 226.2259 |
---|
Monoisotopic Molecular Weight | 226.084123558 |
---|
Classification |
---|
Description | Belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic acids and derivatives |
---|
Class | Hydroxy acids and derivatives |
---|
Sub Class | Medium-chain hydroxy acids and derivatives |
---|
Direct Parent | Medium-chain hydroxy acids and derivatives |
---|
Alternative Parents | |
---|
Substituents | - Medium-chain hydroxy acid
- Catechol
- Medium-chain fatty acid
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Hydroxy fatty acid
- Phenol
- Monocyclic benzene moiety
- Fatty acyl
- Fatty acid
- Benzenoid
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Alcohol
- Carbonyl group
- Aromatic homomonocyclic compound
|
---|
Molecular Framework | Aromatic homomonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
|
Disposition | Route of exposure: Source: Biological location: |
---|
Process | Naturally occurring process: |
---|
Role | Biological role: |
---|
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 | 4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00di-2900000000-2a9b47c0f90578893a5a | Spectrum | Predicted GC-MS | 4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0f92-5213930000-ff23de2d5c63c7322e65 | Spectrum | Predicted GC-MS | 4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid, 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-0490000000-6366ccf2480c8423c96e | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a59-3920000000-323cd243148de02d9acc | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0avi-8900000000-241c25580d68fe9032bb | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0190000000-d46d7e533bfa0f036238 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a6r-2790000000-bb91b207371a7aa0c572 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9500000000-e3c9213f9a041236242c | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-05di-0970000000-f91ed3ea5c402a99a524 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-3900000000-7d2ae5e0f88b11df6962 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00di-5900000000-352535bac18b8bb616c3 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-1890000000-a5f3c1a1b8a837df83ea | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-05fr-3900000000-2e4d7ad857bce0a46210 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9700000000-f64d7cce949c7bc6d999 | 2021-09-22 | View Spectrum |
|
---|
NMR | Not Available |
---|
External Links |
---|
ChemSpider ID | Not Available |
---|
ChEMBL ID | Not Available |
---|
KEGG Compound ID | Not Available |
---|
Pubchem Compound ID | 52920332 |
---|
Pubchem Substance ID | Not Available |
---|
ChEBI ID | Not Available |
---|
Phenol-Explorer ID | Not Available |
---|
DrugBank ID | Not Available |
---|
HMDB ID | HMDB41679 |
---|
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 | Not Available |
---|
VMH ID | Not Available |
---|
Flavornet ID | Not Available |
---|
GoodScent ID | Not Available |
---|
SuperScent ID | Not Available |
---|
Wikipedia ID | Not Available |
---|
Phenol-Explorer Metabolite ID | 981 |
---|
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 | |
---|