Record Information |
---|
Version | 1.0 |
---|
Creation date | 2010-04-08 22:13:49 UTC |
---|
Update date | 2019-11-26 03:16:23 UTC |
---|
Primary ID | FDB018601 |
---|
Secondary Accession Numbers | Not Available |
---|
Chemical Information |
---|
FooDB Name | Demethylbatatasin IV |
---|
Description | Demethylbatatasin IV belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. Thus, demethylbatatasin IV is considered to be an aromatic polyketide. Demethylbatatasin IV has been detected, but not quantified in, root vegetables. This could make demethylbatatasin IV a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Demethylbatatasin IV. |
---|
CAS Number | 113276-63-4 |
---|
Structure | |
---|
Synonyms | |
---|
Predicted Properties | |
---|
Chemical Formula | C14H14O3 |
---|
IUPAC name | 5-[2-(2-hydroxyphenyl)ethyl]benzene-1,3-diol |
---|
InChI Identifier | InChI=1S/C14H14O3/c15-12-7-10(8-13(16)9-12)5-6-11-3-1-2-4-14(11)17/h1-4,7-9,15-17H,5-6H2 |
---|
InChI Key | QNLYZTMYRVYPMN-UHFFFAOYSA-N |
---|
Isomeric SMILES | OC1=CC(CCC2=CC=CC=C2O)=CC(O)=C1 |
---|
Average Molecular Weight | 230.2592 |
---|
Monoisotopic Molecular Weight | 230.094294314 |
---|
Classification |
---|
Description | Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. |
---|
Kingdom | Organic compounds |
---|
Super Class | Phenylpropanoids and polyketides |
---|
Class | Stilbenes |
---|
Sub Class | Not Available |
---|
Direct Parent | Stilbenes |
---|
Alternative Parents | |
---|
Substituents | - Stilbene
- Resorcinol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Benzenoid
- Monocyclic benzene moiety
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homomonocyclic compound
|
---|
Molecular Framework | Aromatic homomonocyclic compounds |
---|
External Descriptors | - stilbenoid (CHEBI:4395 )
- Diphenyl ethers, biphenyls, dibenzyls and stilbenes (C10253 )
- Bibenzyls (C10253 )
- Diphenyl ethers, biphenyls, dibenzyls and stilbenes (LMPK13090033 )
|
---|
Ontology |
---|
|
Disposition | Route of exposure: Source: Biological location: |
---|
Role | Biological role: |
---|
Physico-Chemical Properties |
---|
Physico-Chemical Properties - Experimental | |
---|
Spectra |
---|
Spectra | |
---|
EI-MS/GC-MS | Type | Description | Splash Key | View |
---|
Predicted GC-MS | Demethylbatatasin IV, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-05fr-3910000000-64eec9ff94a70f8b1e16 | Spectrum | Predicted GC-MS | Demethylbatatasin IV, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00gi-7957800000-4b2bc7e427e711596f21 | Spectrum | Predicted GC-MS | Demethylbatatasin IV, 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 | splash10-001i-0190000000-cea527f0820bb33e4cf4 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0540-1940000000-f695d12bf4aeee2353ca | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0lg0-7900000000-dd14e475e88e805a76d8 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0090000000-9eb90abf6182d2235c9d | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0190000000-5fffa2fa2364b34a51a3 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-06rg-2920000000-d2f3aac6e7bb4ecc33a7 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0090000000-3b9ecf594e3ba8c418c2 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-2390000000-8c585a6fc9b2933e1596 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00kf-9500000000-4fe26445cdbac692c29f | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-1490000000-02e7bca3aed9b3f2ec23 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-05cr-6920000000-f6021f3672fceed6374a | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ar9-9700000000-4a1fedcb10d09a51fdb9 | 2021-09-24 | View Spectrum |
|
---|
NMR | Not Available |
---|
External Links |
---|
ChemSpider ID | 391055 |
---|
ChEMBL ID | CHEMBL474628 |
---|
KEGG Compound ID | C10253 |
---|
Pubchem Compound ID | 442699 |
---|
Pubchem Substance ID | Not Available |
---|
ChEBI ID | Not Available |
---|
Phenol-Explorer ID | Not Available |
---|
DrugBank ID | Not Available |
---|
HMDB ID | HMDB39097 |
---|
CRC / DFC (Dictionary of Food Compounds) ID | LLT35-S:LLT35-S |
---|
EAFUS ID | Not Available |
---|
Dr. Duke ID | Not Available |
---|
BIGG ID | Not Available |
---|
KNApSAcK ID | C00002877 |
---|
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 | 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 | |
---|