Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 20:18:16 UTC |
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Update Date | 2022-03-07 02:54:28 UTC |
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HMDB ID | HMDB0035340 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Ganoderic acid Mi |
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Description | Ganoderic acid Mi, also known as ganoderate mi, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a significant number of articles have been published on Ganoderic acid Mi. |
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Structure | COC1CC2C(C)(C)C(CCC2(C)C2=C1C1(C)C(O)CC(C(C)CC\C=C(\C)C(O)=O)C1(C)CC2)OC(C)=O InChI=1S/C33H52O6/c1-19(11-10-12-20(2)29(36)37)23-17-26(35)33(8)28-22(13-16-32(23,33)7)31(6)15-14-27(39-21(3)34)30(4,5)25(31)18-24(28)38-9/h12,19,23-27,35H,10-11,13-18H2,1-9H3,(H,36,37)/b20-12- |
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Synonyms | Value | Source |
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Ganoderate mi | Generator | 22-Acetoxy-3alpha-hydroxy-7alpha-methoxy-5alpha-lanosta-8,24E-dien-26-Oic acid | HMDB | 3-Acetoxy-15-hydroxy-7-methoxylanosta-8,24-dien-26-Oic acid | HMDB | (2Z)-6-[5-(Acetyloxy)-12-hydroxy-9-methoxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoate | Generator |
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Chemical Formula | C33H52O6 |
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Average Molecular Weight | 544.7624 |
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Monoisotopic Molecular Weight | 544.376389396 |
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IUPAC Name | (2Z)-6-[5-(acetyloxy)-12-hydroxy-9-methoxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid |
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Traditional Name | (2Z)-6-[5-(acetyloxy)-12-hydroxy-9-methoxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid |
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CAS Registry Number | 110024-16-3 |
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SMILES | COC1CC2C(C)(C)C(CCC2(C)C2=C1C1(C)C(O)CC(C(C)CC\C=C(\C)C(O)=O)C1(C)CC2)OC(C)=O |
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InChI Identifier | InChI=1S/C33H52O6/c1-19(11-10-12-20(2)29(36)37)23-17-26(35)33(8)28-22(13-16-32(23,33)7)31(6)15-14-27(39-21(3)34)30(4,5)25(31)18-24(28)38-9/h12,19,23-27,35H,10-11,13-18H2,1-9H3,(H,36,37)/b20-12- |
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InChI Key | DOGNEMJACWRRLK-NDENLUEZSA-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
- Hydroxy bile acid, alcohol, or derivatives
- Monohydroxy bile acid, alcohol, or derivatives
- Bile acid, alcohol, or derivatives
- Steroid ester
- Steroid acid
- 15-hydroxysteroid
- Hydroxysteroid
- Steroid
- Medium-chain fatty acid
- Hydroxy fatty acid
- Dicarboxylic acid or derivatives
- Fatty acyl
- Fatty acid
- Unsaturated fatty acid
- Cyclic alcohol
- Carboxylic acid ester
- Secondary alcohol
- Ether
- Dialkyl ether
- Carboxylic acid
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Organic oxygen compound
- Carbonyl group
- Organooxygen compound
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | |
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Role | |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Ganoderic acid Mi,1TMS,isomer #1 | COC1CC2C(C)(CCC(OC(C)=O)C2(C)C)C2=C1C1(C)C(O[Si](C)(C)C)CC(C(C)CC/C=C(/C)C(=O)O)C1(C)CC2 | 3998.2 | Semi standard non polar | 33892256 | Ganoderic acid Mi,1TMS,isomer #2 | COC1CC2C(C)(CCC(OC(C)=O)C2(C)C)C2=C1C1(C)C(O)CC(C(C)CC/C=C(/C)C(=O)O[Si](C)(C)C)C1(C)CC2 | 3917.6 | Semi standard non polar | 33892256 | Ganoderic acid Mi,2TMS,isomer #1 | COC1CC2C(C)(CCC(OC(C)=O)C2(C)C)C2=C1C1(C)C(O[Si](C)(C)C)CC(C(C)CC/C=C(/C)C(=O)O[Si](C)(C)C)C1(C)CC2 | 3795.9 | Semi standard non polar | 33892256 | Ganoderic acid Mi,1TBDMS,isomer #1 | COC1CC2C(C)(CCC(OC(C)=O)C2(C)C)C2=C1C1(C)C(O[Si](C)(C)C(C)(C)C)CC(C(C)CC/C=C(/C)C(=O)O)C1(C)CC2 | 4239.0 | Semi standard non polar | 33892256 | Ganoderic acid Mi,1TBDMS,isomer #2 | COC1CC2C(C)(CCC(OC(C)=O)C2(C)C)C2=C1C1(C)C(O)CC(C(C)CC/C=C(/C)C(=O)O[Si](C)(C)C(C)(C)C)C1(C)CC2 | 4138.2 | Semi standard non polar | 33892256 | Ganoderic acid Mi,2TBDMS,isomer #1 | COC1CC2C(C)(CCC(OC(C)=O)C2(C)C)C2=C1C1(C)C(O[Si](C)(C)C(C)(C)C)CC(C(C)CC/C=C(/C)C(=O)O[Si](C)(C)C(C)(C)C)C1(C)CC2 | 4260.8 | Semi standard non polar | 33892256 |
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Spectra |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Ganoderic acid Mi GC-MS (Non-derivatized) - 70eV, Positive | splash10-0h03-2132970000-aad389896f5f4cd93058 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Ganoderic acid Mi GC-MS (2 TMS) - 70eV, Positive | splash10-00di-3010149000-7e637dd156d390f4d564 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Ganoderic acid Mi GC-MS ("Ganoderic acid Mi,1TMS,#1" TMS) - 70eV, Positive | Not Available | 2021-10-14 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Ganoderic acid Mi GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-10-14 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Ganoderic acid Mi GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-10-14 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Ganoderic acid Mi GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-10-14 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Ganoderic acid Mi GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-10-14 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Ganoderic acid Mi GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-10-14 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganoderic acid Mi 10V, Positive-QTOF | splash10-002b-0000690000-c43bf1f66fcba0f10dac | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganoderic acid Mi 20V, Positive-QTOF | splash10-0f79-0000920000-35ce1009bac6db1161a4 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganoderic acid Mi 40V, Positive-QTOF | splash10-0a4i-1101900000-e6b88fc5230cc019b7a7 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganoderic acid Mi 10V, Negative-QTOF | splash10-0006-1000390000-2d5e73a73e8486a7a2f8 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganoderic acid Mi 20V, Negative-QTOF | splash10-0kcu-2000950000-0c4a60fbb12f54c19eb0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganoderic acid Mi 40V, Negative-QTOF | splash10-0a4r-5000910000-a467a04257b5caf79e48 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganoderic acid Mi 10V, Negative-QTOF | splash10-0a4l-9000150000-3eb6366f75459ede1b60 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganoderic acid Mi 20V, Negative-QTOF | splash10-0a4i-9000110000-8598dd60f5cc335602ec | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganoderic acid Mi 40V, Negative-QTOF | splash10-0006-9000110000-06d961654f01b1bb500c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganoderic acid Mi 10V, Positive-QTOF | splash10-014s-3104930000-4bea28f9cb4d0992ac2f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganoderic acid Mi 20V, Positive-QTOF | splash10-00r5-9301630000-d788866fbb692b18f214 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganoderic acid Mi 40V, Positive-QTOF | splash10-05mo-9202000000-687386e535078adf5414 | 2021-09-22 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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| Not Available |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB014012 |
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KNApSAcK ID | C00023841 |
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Chemspider ID | 74886419 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 131751712 |
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PDB ID | Not Available |
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ChEBI ID | 175998 |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | rw1849251 |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
- Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
- Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
- Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
- Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
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