Record Information |
---|
Version | 1.0 |
---|
Creation date | 2010-04-08 22:07:42 UTC |
---|
Update date | 2019-11-26 03:01:43 UTC |
---|
Primary ID | FDB007616 |
---|
Secondary Accession Numbers | Not Available |
---|
Chemical Information |
---|
FooDB Name | (S)-(+)-1-(p-Hydroxy-trans-cinnamoyl)-glycerol |
---|
Description | (s)-(+)-1-(p-hydroxy-trans-cinnamoyl)-glycerol is a member of the class of compounds known as coumaric acid esters. Coumaric acid esters are aromatic compounds containing an ester derivative of coumaric acid (s)-(+)-1-(p-hydroxy-trans-cinnamoyl)-glycerol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). (s)-(+)-1-(p-hydroxy-trans-cinnamoyl)-glycerol can be found in corn, which makes (s)-(+)-1-(p-hydroxy-trans-cinnamoyl)-glycerol a potential biomarker for the consumption of this food product. |
---|
CAS Number | Not Available |
---|
Structure | |
---|
Synonyms | |
---|
Predicted Properties | |
---|
Chemical Formula | C12H14O5 |
---|
IUPAC name | 2,3-dihydroxypropyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate |
---|
InChI Identifier | InChI=1S/C12H14O5/c13-7-11(15)8-17-12(16)6-3-9-1-4-10(14)5-2-9/h1-6,11,13-15H,7-8H2/b6-3+ |
---|
InChI Key | YUQSZTOOHLGKGG-ZZXKWVIFSA-N |
---|
Isomeric SMILES | [H]C(O)(CO)COC(=O)\C=C\C1=CC=C(O)C=C1 |
---|
Average Molecular Weight | 238.2366 |
---|
Monoisotopic Molecular Weight | 238.084123558 |
---|
Classification |
---|
Description | Belongs to the class of organic compounds known as coumaric acid esters. These are aromatic compounds containing an ester derivative of coumaric acid. |
---|
Kingdom | Organic compounds |
---|
Super Class | Phenylpropanoids and polyketides |
---|
Class | Cinnamic acids and derivatives |
---|
Sub Class | Hydroxycinnamic acids and derivatives |
---|
Direct Parent | Coumaric acid esters |
---|
Alternative Parents | |
---|
Substituents | - Coumaric acid ester
- Coumaric acid or derivatives
- Cinnamic acid ester
- 1-acyl-sn-glycerol
- Monoradylglycerol
- Styrene
- Monoacylglycerol
- 1-hydroxy-2-unsubstituted benzenoid
- Fatty acid ester
- Glycerolipid
- Phenol
- Monocyclic benzene moiety
- Fatty acyl
- Benzenoid
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Secondary alcohol
- 1,2-diol
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Alcohol
- Organooxygen compound
- Primary alcohol
- Aromatic homomonocyclic compound
|
---|
Molecular Framework | Aromatic homomonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Ontology | No ontology term |
---|
Physico-Chemical Properties |
---|
Physico-Chemical Properties - Experimental | |
---|
Spectra |
---|
Spectra | |
---|
EI-MS/GC-MS | Not Available |
---|
MS/MS | Type | Description | Splash Key | View |
---|
Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-002s-6690000000-33a9dbb5e85f01252448 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-056s-9730000000-eac378c0e229b68c641a | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a6s-9600000000-d88235982db5141cd806 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03ds-2950000000-7701d302fd15e4bbf0e9 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03dj-3910000000-5fc779403df0cd1d2829 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00kb-4900000000-a98cb72813c64c4276b6 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0090000000-8ec30fb9f178a173cd11 | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-0090000000-8ec30fb9f178a173cd11 | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0002-9050000000-d553ab6a08b2d813b2c8 | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0090000000-94c1d8cae1988fc6a872 | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-0090000000-94c1d8cae1988fc6a872 | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00y2-0890000000-78a97c37633ed03b708e | 2021-10-21 | 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 | 1-P-HYDROXY-TRANS-CINNAMOYL)-GLYCEROL |
---|
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 | 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 |
- Ikeda, M., Tulloch, A. P., Hoffman, L. L. A plant Growth Inhibitor from Immature Seeds of Corn; Agric. Biol. Chem., 53 (2), 569-570, 1989 [No Pubmed ID] [Isolation]
|
---|
Content Reference | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
|
---|