Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-25 23:44:47 UTC |
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Update Date | 2016-11-09 01:18:27 UTC |
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Accession Number | CHEM027449 |
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Identification |
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Common Name | (3alpha,20R,24Z)-3-Hydroxy-21-oxoeupha-8,24-dien-26-oic acid |
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Class | Small Molecule |
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Description | 3-Hydroxy-21-oxotirucalla-8,24-dien-26-oic acid is found in beverages. 3-Hydroxy-21-oxotirucalla-8,24-dien-26-oic acid is a constituent of Schinus molle (California peppertree). |
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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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(3a,20R,24Z)-3-Hydroxy-21-oxoeupha-8,24-dien-26-Oate | Generator | (3a,20R,24Z)-3-Hydroxy-21-oxoeupha-8,24-dien-26-Oic acid | Generator | (3alpha,20R,24Z)-3-Hydroxy-21-oxoeupha-8,24-dien-26-Oate | Generator | (3Α,20R,24Z)-3-hydroxy-21-oxoeupha-8,24-dien-26-Oate | Generator | (3Α,20R,24Z)-3-hydroxy-21-oxoeupha-8,24-dien-26-Oic acid | Generator | [6]-Gingerdiol 3,5-diacetic acid | HMDB | (2Z)-6-{5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methyl-7-oxohept-2-enoate | HMDB |
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Chemical Formula | C30H46O4 |
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Average Molecular Mass | 470.684 g/mol |
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Monoisotopic Mass | 470.340 g/mol |
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CAS Registry Number | 195204-05-8 |
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IUPAC Name | (2Z)-6-{5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methyl-7-oxohept-2-enoic acid |
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Traditional Name | (2Z)-6-{5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methyl-7-oxohept-2-enoic acid |
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SMILES | C\C(=C\CCC(C=O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3)C(O)=O |
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InChI Identifier | InChI=1S/C30H46O4/c1-19(26(33)34)8-7-9-20(18-31)21-12-16-30(6)23-10-11-24-27(2,3)25(32)14-15-28(24,4)22(23)13-17-29(21,30)5/h8,18,20-21,24-25,32H,7,9-17H2,1-6H3,(H,33,34)/b19-8- |
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InChI Key | VYZGQLBKGMFPIP-UWVJOHFNSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six 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 | Triterpenoids |
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Direct Parent | Triterpenoids |
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Alternative Parents | |
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Substituents | - Triterpenoid
- Monohydroxy bile acid, alcohol, or derivatives
- Hydroxy bile acid, alcohol, or derivatives
- Bile acid, alcohol, or derivatives
- 22-oxosteroid
- 21-oxosteroid
- Steroid acid
- Oxosteroid
- Hydroxysteroid
- 3-hydroxysteroid
- Steroid
- Medium-chain fatty acid
- Hydroxy fatty acid
- Unsaturated fatty acid
- Fatty acid
- Fatty acyl
- Cyclic alcohol
- Secondary alcohol
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Alcohol
- Organic oxygen compound
- Carbonyl group
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Aldehyde
- 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 | splash10-0pbc-0002900000-0d0a8a613545a9365298 | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive | splash10-0f6t-1001292000-31e344e489c9cd99fa89 | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0uk9-0000900000-bda872e80325924440cc | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0kds-1007900000-8c9cc5eabc98817cf7b8 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0pvi-3219600000-a65b0b39428129f7f92b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0000900000-44b2c5480ffbdd87e70a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0lfr-0101900000-aa837e909391caf36aa8 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-9415500000-1d0984c7fb6a4fe036dd | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0002900000-21d87b4be197e685b8ab | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00kb-0007900000-5a57cf5b66f6225b13bc | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014j-6109100000-92208dc1dc2af33580a3 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0fi0-0104900000-87a25d2e7f79e1276728 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-02vi-1439200000-4a2f07e6ebb89ec841ee | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-07vi-9717000000-0b81db168fcd9fd6654e | 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 | HMDB0033213 |
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FooDB ID | FDB011226 |
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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 | 4476431 |
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ChEBI ID | Not Available |
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PubChem Compound ID | 5317587 |
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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 | |
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