| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-25 21:16:12 UTC |
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| Update Date | 2016-11-09 01:17:46 UTC |
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| Accession Number | CHEM023747 |
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| Identification |
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| Common Name | 2-Hydroxycampholonic acid |
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| Class | Small Molecule |
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| Description | Not Available |
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| Contaminant Sources | |
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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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| 2-(3-Hydroxy-2,2,3-trimethyl-4-oxocyclopentyl)acetate | Generator | | 2-Hydroxycampholonate | Generator |
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| Chemical Formula | C10H16O4 |
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| Average Molecular Mass | 200.232 g/mol |
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| Monoisotopic Mass | 200.105 g/mol |
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| CAS Registry Number | 141717-34-2 |
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| IUPAC Name | 2-(3-hydroxy-2,2,3-trimethyl-4-oxocyclopentyl)acetic acid |
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| Traditional Name | (3-hydroxy-2,2,3-trimethyl-4-oxocyclopentyl)acetic acid |
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| SMILES | CC1(C)C(CC(O)=O)CC(=O)C1(C)O |
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| InChI Identifier | InChI=1S/C10H16O4/c1-9(2)6(5-8(12)13)4-7(11)10(9,3)14/h6,14H,4-5H2,1-3H3,(H,12,13) |
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| InChI Key | OBFKTGKIOIHLFK-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as iridoids and derivatives. These are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open. |
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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 | Monoterpenoids |
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| Direct Parent | Iridoids and derivatives |
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| Alternative Parents | |
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| Substituents | - 11-noriridane monoterpenoid
- Monocyclic monoterpenoid
- Acyloin
- Cyclopentanol
- Cyclic alcohol
- Tertiary alcohol
- Cyclic ketone
- Ketone
- Carboxylic acid
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Organooxygen compound
- Aliphatic homomonocyclic compound
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| Molecular Framework | Aliphatic homomonocyclic compounds |
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| External Descriptors | Not Available |
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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 | splash10-0ue9-0940000000-5ae73296fcc5d4015ee0 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0aor-4900000000-5d7b37a01835faad4044 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-9300000000-581ed0a8214c53873986 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-052b-0900000000-70ecf02c8511fab5a02a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4j-1900000000-988b63a636f5b18b895f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4r-9800000000-ab67fb514011dc93d632 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0900000000-ffdd3250283a342d3c14 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-05bs-5900000000-68459a7a611aa18f3ddc | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-002p-4900000000-022433316897e83ffb11 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-0910000000-745ad4505d0c7afd166e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-05my-9800000000-3ac92b72c4873541baa8 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-066r-9200000000-0484b5baa474fe7fba33 | 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 | HMDB0301821 |
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| FooDB ID | FDB001459 |
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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 | 59696190 |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 85643153 |
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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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