| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 04:14:08 UTC |
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| Update Date | 2016-11-09 01:15:34 UTC |
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| Accession Number | CHEM017311 |
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| Identification |
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| Common Name | Abscisic acid |
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| Class | Small Molecule |
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| Description | A member of the class of abscisic acids in which the double bond betweeen positions 2 and 3 has cis- (natural) geometry. |
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| Contaminant Sources | - FooDB Chemicals
- ToxCast & Tox21 Chemicals
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| Abscisic acid | ChEBI | | Abscisinsaeure | ChEBI | | Abszisinsaeure | ChEBI | | Acide abscissique | ChEBI | | Acido abscisico | ChEBI | | Abscisate | Generator | | 2-cis-Abscisate | Generator | | Abscisic acid monoammonium salt, (R)-isomer | MeSH | | Abscisic acid, (R)-isomer | MeSH | | Abscisic acid, (+,-)-isomer | MeSH | | Abscisic acid, (e,e)-(+-)-isomer | MeSH | | Abscissic acid | MeSH | | Abscissins | MeSH | | Abscisic acid, (e,Z)-(+,-)-isomer | MeSH | | Abscisic acid, (Z,e)-isomer | MeSH |
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| Chemical Formula | C15H20O4 |
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| Average Molecular Mass | 264.321 g/mol |
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| Monoisotopic Mass | 264.136 g/mol |
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| CAS Registry Number | 14375-45-2 |
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| IUPAC Name | (2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid |
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| Traditional Name | acide abscissique |
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| SMILES | [H]\C(=C(\[H])C1(O)C(C)=CC(=O)CC1(C)C)\C(\C)=C(\[H])C(O)=O |
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| InChI Identifier | InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7- |
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| InChI Key | JLIDBLDQVAYHNE-LXGGSRJLSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as abscisic acids and derivatives. These are terpene compounds containing the abscisic acid moiety, which is characterized by a 3-methylpenta-2,4-dienoic acid attached to the C1 carbon of a 4-oxocyclohex-2-ene moiety. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Prenol lipids |
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| Sub Class | Sesquiterpenoids |
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| Direct Parent | Abscisic acids and derivatives |
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| Alternative Parents | |
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| Substituents | - Abscisic acid
- Medium-chain fatty acid
- Branched fatty acid
- Cyclohexenone
- Hydroxy fatty acid
- Methyl-branched fatty acid
- Fatty acyl
- Fatty acid
- Unsaturated fatty acid
- Tertiary alcohol
- Ketone
- Cyclic ketone
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Alcohol
- Aliphatic homomonocyclic compound
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| Molecular Framework | Aliphatic homomonocyclic compounds |
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| External Descriptors | |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014j-1090000000-e4208a39777c310ac058 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-1009-3490000000-fef752f7126772f49b3f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052u-9500000000-bd11f5d74e205224d2b2 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03xr-0190000000-acb6b959597c80571e92 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03xr-2190000000-8165ea079f93ecd06918 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0zg0-9440000000-9647ed01c7d8cc906ad5 | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | 22152 |
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| PubChem Compound ID | 5375199 |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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