| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-25 22:52:35 UTC |
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| Update Date | 2016-11-09 01:18:14 UTC |
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| Accession Number | CHEM026241 |
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| Identification |
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| Common Name | Carnosolic 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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| 5,6,9-Trihydroxy-1,1-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-4a-carboxylate | Generator | | Carnosolate | Generator |
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| Chemical Formula | C20H28O5 |
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| Average Molecular Mass | 348.433 g/mol |
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| Monoisotopic Mass | 348.194 g/mol |
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| CAS Registry Number | Not Available |
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| IUPAC Name | 5,6,9-trihydroxy-1,1-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-4a-carboxylic acid |
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| Traditional Name | 5,6,9-trihydroxy-7-isopropyl-1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid |
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| SMILES | CC(C)C1=CC2=C(C(O)=C1O)C1(CCCC(C)(C)C1CC2O)C(O)=O |
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| InChI Identifier | InChI=1S/C20H28O5/c1-10(2)11-8-12-13(21)9-14-19(3,4)6-5-7-20(14,18(24)25)15(12)17(23)16(11)22/h8,10,13-14,21-23H,5-7,9H2,1-4H3,(H,24,25) |
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| InChI Key | XMKKZBYHMFTMOJ-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. |
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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 | Diterpenoids |
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| Direct Parent | Diterpenoids |
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| Alternative Parents | |
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| Substituents | - Abietane diterpenoid
- Diterpenoid
- Hydrophenanthrene
- Phenanthrene
- 1-naphthalenecarboxylic acid
- 1-naphthalenecarboxylic acid or derivatives
- Tetralin
- 1-hydroxy-4-unsubstituted benzenoid
- Benzenoid
- Secondary alcohol
- Polyol
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Aromatic homopolycyclic compound
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| Molecular Framework | Aromatic homopolycyclic 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 | splash10-001j-0029000000-28f733fa6fe524fa2324 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0f79-2379000000-427ae0dde798041032bf | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0079-4191000000-0b4e25f339b4099e3fe7 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0019000000-66cb4210fadd62bacc7a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0uds-0059000000-ea2e0022679ea0912d4e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0f79-1493000000-8c82c23e91e1873a6acb | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0f72-0029000000-2edfd512cb334a1720d4 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0uds-0749000000-6c5a9d152fc41ad1d424 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00xr-3911000000-7cfc03591df2eadcd634 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0029000000-283500a6f5515a0b930c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0093000000-38395c3361a15a508ada | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0079-0391000000-0ba3b5ff68afed68c9a1 | 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 | HMDB0302928 |
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| FooDB ID | FDB006923 |
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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 | 9741216 |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 11566445 |
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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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