| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-26 01:54:47 UTC |
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| Update Date | 2016-11-09 01:19:05 UTC |
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| Accession Number | CHEM030468 |
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| Identification |
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| Common Name | Isopimaric acid |
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| Class | Small Molecule |
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| Description | Isolated from Pinus palustris (pitch pine) |
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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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| Isopimarate | Generator | | (13alpha)-Pimara-7,15-dien-18-Oic acid | HMDB | | (13S)-Pimara-7,15-dien-18-Oic acid | HMDB | | 4-Epi-isopimaric acid | HMDB | | 7,15-Isopimaradien-18-Oic acid | HMDB | | Isodextropimaric acid | HMDB | | Micropinic acid | HMDB | | Miropinic acid | HMDB | | Neoisodextropimaric acid | HMDB | | 7-Ethenyl-1,4a,7-trimethyl-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydrophenanthrene-1-carboxylate | Generator |
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| Chemical Formula | C20H30O2 |
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| Average Molecular Mass | 302.451 g/mol |
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| Monoisotopic Mass | 302.225 g/mol |
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| CAS Registry Number | 5835-26-7 |
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| IUPAC Name | 7-ethenyl-1,4a,7-trimethyl-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydrophenanthrene-1-carboxylic acid |
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| Traditional Name | isopimaric acid |
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| SMILES | CC1(CCC2C(C1)=CCC1C2(C)CCCC1(C)C(O)=O)C=C |
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| InChI Identifier | InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,7,15-16H,1,6,8-13H2,2-4H3,(H,21,22) |
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| InChI Key | MXYATHGRPJZBNA-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 | - Pimarane diterpenoid
- Diterpenoid
- Phenanthrene
- Hydrophenanthrene
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic homopolycyclic compound
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| Molecular Framework | Aliphatic 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 GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0079-0290000000-5878625ebddb54fd4a72 | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive | splash10-0a4j-5269000000-4eebde76989c1cbd0d65 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0f79-0094000000-fa61ce41f1aa72e406d2 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-052r-3391000000-7905a18f4e2bdd44e707 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000i-5970000000-8ee06b88a179cc226836 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0059000000-b46194c1a3e0cf3c7968 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0pb9-0094000000-7a2b53ff1ae1af27e995 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052o-1090000000-5c548dba1d4cfec0a777 | 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 | HMDB0036811 |
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| FooDB ID | FDB015757 |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | C00003444 |
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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 | Isopimaric acid |
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| Chemspider ID | 234940 |
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| ChEBI ID | 6039 |
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| PubChem Compound ID | 267302 |
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| Kegg Compound ID | C09118 |
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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 | |
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