Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-25 22:16:39 UTC |
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Update Date | 2016-11-09 01:18:02 UTC |
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Accession Number | CHEM025262 |
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Identification |
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Common Name | (6beta,7alpha,12beta,13beta)-7-Hydroxy-11,16-dioxo-8,14-apianadien-22,6-olide |
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Class | Small Molecule |
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Description | Isolated from sage. (6beta,7alpha,12beta,13beta)-7-Hydroxy-11,16-dioxo-8,14-apianadien-22,6-olide is found in herbs and spices. |
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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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(6b,7a,12b,13b)-7-Hydroxy-11,16-dioxo-8,14-apianadien-22,6-olide | Generator | (6Β,7α,12β,13β)-7-hydroxy-11,16-dioxo-8,14-apianadien-22,6-olide | Generator |
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Chemical Formula | C23H28O5 |
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Average Molecular Mass | 384.465 g/mol |
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Monoisotopic Mass | 384.194 g/mol |
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CAS Registry Number | 403613-16-1 |
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IUPAC Name | 10-hydroxy-7,13,13-trimethyl-4-(propan-2-yl)-18-oxapentacyclo[9.5.2.0¹,¹².0²,⁹.0⁴,⁸]octadeca-2(9),6-diene-3,5,17-trione |
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Traditional Name | 10-hydroxy-4-isopropyl-7,13,13-trimethyl-18-oxapentacyclo[9.5.2.0¹,¹².0²,⁹.0⁴,⁸]octadeca-2(9),6-diene-3,5,17-trione |
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SMILES | CC(C)C12C(C(C)=CC1=O)C1=C(C2=O)C23CCCC(C)(C)C2C(OC3=O)C1O |
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InChI Identifier | InChI=1S/C23H28O5/c1-10(2)23-12(24)9-11(3)14(23)13-15(19(23)26)22-8-6-7-21(4,5)18(22)17(16(13)25)28-20(22)27/h9-10,14,16-18,25H,6-8H2,1-5H3 |
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InChI Key | IEPYKUBVROCHOQ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. |
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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 | Terpene lactones |
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Direct Parent | Terpene lactones |
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Alternative Parents | Not Available |
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Substituents | Not Available |
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Molecular Framework | Aliphatic heteropolycyclic 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 | splash10-03di-4935000000-e817af62ede7e6781fc4 | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive | splash10-047u-9412300000-f5f3c91584e40bda4bf5 | 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 | splash10-000i-0009000000-437cd2eca9d88ad06c5c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014r-2129000000-37b6ff4a2e6a02b20514 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01b9-9464000000-bd167c35d2dcaabcf8bb | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0009000000-11fc57598cf6c5282e05 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-0009000000-e7e67bc3b31bc597cb59 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-02g9-1923000000-d2e0ff755b2d0e5bc15e | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0009000000-a1f14e47f80cf18311f3 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001r-0009000000-e580a84f708d2c7ebd52 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-3719000000-44feec1ac79fbf693984 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0009000000-feedb729141e890033a0 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00kr-0009000000-25f6778205961372084e | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014r-1319000000-49071520eda573e8c52c | 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 | HMDB0031380 |
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FooDB ID | FDB003447 |
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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 | Not Available |
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PubChem Compound ID | 73880583 |
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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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