Record Information |
---|
Version | 1.0 |
---|
Creation date | 2010-04-08 22:04:42 UTC |
---|
Update date | 2019-11-26 02:55:23 UTC |
---|
Primary ID | FDB000775 |
---|
Secondary Accession Numbers | Not Available |
---|
Chemical Information |
---|
FooDB Name | Angelic acid |
---|
Description | Constituent of Angelica archangelica (angelica)
Angelic acid has a double bond between the second and third carbons of the chain. Together with tiglic acid form a pair of cis-trans isomers. Angelic acid is a volatile body, of biting acid taste and pungent sour odour. It crystallizes in colorless monoclinic prisms. Angelic acid was formerly used therapeutically as a sedative.; Angelic acid is a monocarboxylic unsaturated organic acid. It is found in garden angelica (Angelica archangelica), Umbelliferae, and many other plants. It was also isolated from the defensive secretion of certain carabid beetles. |
---|
CAS Number | 565-63-9 |
---|
Structure | |
---|
Synonyms | Synonym | Source |
---|
(Z)-2-Methylcrotonic acid | ChEBI | 2-Methyl-2Z-butenoic acid | ChEBI | 2-Methylisocrotonic acid | ChEBI | Acide angelique | ChEBI | Acido angelico | ChEBI | alpha-Methylisocrotonic acid | ChEBI | Angelicasaeure | ChEBI | Angelikasaeure | ChEBI | cis-2,3-Dimethylacrylic acid | ChEBI | cis-2-Dimethylcrotonic acid | ChEBI | cis-2-Methyl-2-butenoic acid | ChEBI | Z-2-Methyl-2-butenoic acid | ChEBI | Z-2-Methylcrotonic acid | ChEBI | (Z)-2-Methylcrotonate | Generator | 2-Methyl-2Z-butenoate | Generator | 2-Methylisocrotonate | Generator | a-Methylisocrotonate | Generator | a-Methylisocrotonic acid | Generator | alpha-Methylisocrotonate | Generator | Α-methylisocrotonate | Generator | Α-methylisocrotonic acid | Generator | cis-2,3-Dimethylacrylate | Generator | cis-2-Dimethylcrotonate | Generator | cis-2-Methyl-2-butenoate | Generator | Z-2-Methyl-2-butenoate | Generator | Z-2-Methylcrotonate | Generator | Angelate | Generator | (2Z)-2-Methylbut-2-enoic acid | HMDB | (Z)-2-Methyl-2-butenoic acid | HMDB | 2-Methyl-(2Z)-2-butenoic acid | HMDB | 2-Methyl-(Z)-2-butenoic acid | HMDB | 2-Methyl-(Z)-crotonic acid | HMDB | 2-Methyl-2-butenoic acid, cis | HMDB | alpha-Methyl isocrotonic acid | HMDB | Crotonic acid, 2-methyl-, (Z)- (8ci) | HMDB | (2Z)-2-Methyl-2-butenoic acid | HMDB | (Z)-2-Methylbut-2-enoic acid | HMDB | (Z)-2-Methylbutenoic acid | HMDB | Angelic acid | HMDB | cis-alpha,beta-Dimethylacrylic acid | HMDB | cis-α,β-Dimethylacrylic acid | HMDB | Tiglate | Generator | (2Z)-2-methylbut-2-enoic acid | biospider | (Z)-2-methylcrotonic acid | biospider | 2-butenoic acid, 2-methyl-, (2Z)- | biospider | 2-Butenoic acid, 2-methyl-, (Z)- | biospider | Alpha-methyl isocrotonic acid | biospider | Crotonic acid, 2-methyl-, (Z)- | biospider | Crotonic acid, 2-methyl-, (Z)- (8CI) | biospider | α-methylisocrotonate | Generator | α-methylisocrotonic acid | Generator |
|
---|
Predicted Properties | |
---|
Chemical Formula | C5H8O2 |
---|
IUPAC name | (2Z)-2-methylbut-2-enoic acid |
---|
InChI Identifier | InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3- |
---|
InChI Key | UIERETOOQGIECD-ARJAWSKDSA-N |
---|
Isomeric SMILES | C\C=C(\C)C(O)=O |
---|
Average Molecular Weight | 100.1158 |
---|
Monoisotopic Molecular Weight | 100.0524295 |
---|
Classification |
---|
Description | Belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Fatty Acyls |
---|
Sub Class | Fatty acids and conjugates |
---|
Direct Parent | Methyl-branched fatty acids |
---|
Alternative Parents | |
---|
Substituents | - Methyl-branched fatty acid
- Unsaturated fatty acid
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic acyclic compound
|
---|
Molecular Framework | Aliphatic acyclic compounds |
---|
External Descriptors | |
---|
Ontology |
---|
Ontology | No ontology term |
---|
Physico-Chemical Properties - Experimental |
---|
Physico-Chemical Properties - Experimental | Property | Value | Reference |
---|
Physical state | Not Available | |
---|
Physical Description | Not Available | |
---|
Mass Composition | C 59.98%; H 8.05%; O 31.96% | DFC |
---|
Melting Point | Mp 45° | DFC |
---|
Boiling Point | Bp10 88-89° | DFC |
---|
Experimental Water Solubility | Not Available | |
---|
Experimental logP | Not Available | |
---|
Experimental pKa | Not Available | |
---|
Isoelectric point | Not Available | |
---|
Charge | Not Available | |
---|
Optical Rotation | Not Available | |
---|
Spectroscopic UV Data | Not Available | |
---|
Density | Not Available | |
---|
Refractive Index | Not Available | |
---|
|
---|
Spectra |
---|
Spectra | |
---|
EI-MS/GC-MS | Type | Description | Splash Key | View |
---|
Predicted GC-MS | Tiglic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0zi0-9000000000-4314e75ba9656b7fb97f | Spectrum | Predicted GC-MS | Tiglic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0ab9-9200000000-1e8cf22de89b50fd327d | Spectrum | Predicted GC-MS | Tiglic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Tiglic 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 | splash10-0udi-8900000000-68b09835981f85d65f90 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-9100000000-7999b5228e0df947f949 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9000000000-179be6ce006eb4e9f084 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-9000000000-357a7c774a32d7c0444f | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4j-9000000000-78eae8b34531c3c1bc27 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9000000000-eb61c33f642ca5d4e676 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-9000000000-0cc8aed45af20d83ec92 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-9000000000-821598b1a2e8057a3567 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4r-9000000000-5e5e9fc82472025ff503 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-9000000000-5289cc75fe7aae11de79 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000t-9000000000-16cd54f70787a892bf2b | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052f-9000000000-59b712b76240ebaa6888 | Spectrum |
|
---|
NMR | Not Available |
---|
External Links |
---|
ChemSpider ID | 559009 |
---|
ChEMBL ID | CHEMBL55941 |
---|
KEGG Compound ID | Not Available |
---|
Pubchem Compound ID | 643915 |
---|
Pubchem Substance ID | Not Available |
---|
ChEBI ID | 36431 |
---|
Phenol-Explorer ID | Not Available |
---|
DrugBank ID | Not Available |
---|
HMDB ID | HMDB29608 |
---|
CRC / DFC (Dictionary of Food Compounds) ID | BHB40-W:BHB45-B |
---|
EAFUS ID | Not Available |
---|
Dr. Duke ID | ANGELIC-ACID |
---|
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 | rw1010801 |
---|
SuperScent ID | Not Available |
---|
Wikipedia ID | Angelic_acid |
---|
Phenol-Explorer Metabolite ID | Not Available |
---|
Duplicate IDS | Not Available |
---|
Old DFC IDS | Not Available |
---|
Associated Foods |
---|
Food | Content Range | Average | Reference |
---|
Food | | | Reference |
---|
|
Biological Effects and Interactions |
---|
Health Effects / Bioactivities | Descriptor | ID | Definition | Reference |
---|
sedative | 35717 | A central nervous system depressant used to induce drowsiness or sleep or to reduce psychological excitement or anxiety. | DUKE |
|
---|
Enzymes | Not Available |
---|
Pathways | Not Available |
---|
Metabolism | Not Available |
---|
Biosynthesis | Not Available |
---|
Organoleptic Properties |
---|
Flavours | Flavor | Citations |
---|
spicy |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
|
|
---|
Files |
---|
MSDS | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
General Reference | Not Available |
---|
Content Reference | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
|
---|