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 20:16:25 UTC |
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Update Date | 2022-03-07 02:54:27 UTC |
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HMDB ID | HMDB0035313 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Ganoderic acid S |
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Description | Ganoderic acid S, also known as ganoderate S, 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 S. |
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Structure | CC(C(C\C=C(/C)C(O)=O)OC(C)=O)C1CCC2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C InChI=1S/C32H48O5/c1-19(28(35)36)9-11-25(37-21(3)33)20(2)22-13-17-32(8)24-10-12-26-29(4,5)27(34)15-16-30(26,6)23(24)14-18-31(22,32)7/h9-10,14,20,22,25-27,34H,11-13,15-18H2,1-8H3,(H,35,36)/b19-9+ |
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Synonyms | Value | Source |
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Ganoderate S | Generator | (2E)-5-(Acetyloxy)-6-{5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl}-2-methylhept-2-enoate | Generator |
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Chemical Formula | C32H48O5 |
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Average Molecular Weight | 512.7205 |
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Monoisotopic Molecular Weight | 512.350174646 |
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IUPAC Name | (2E)-5-(acetyloxy)-6-{5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl}-2-methylhept-2-enoic acid |
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Traditional Name | (2E)-5-(acetyloxy)-6-{5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl}-2-methylhept-2-enoic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(C(C\C=C(/C)C(O)=O)OC(C)=O)C1CCC2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C |
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InChI Identifier | InChI=1S/C32H48O5/c1-19(28(35)36)9-11-25(37-21(3)33)20(2)22-13-17-32(8)24-10-12-26-29(4,5)27(34)15-16-30(26,6)23(24)14-18-31(22,32)7/h9-10,14,20,22,25-27,34H,11-13,15-18H2,1-8H3,(H,35,36)/b19-9+ |
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InChI Key | FRRMMEJOPQSLSE-DJKKODMXSA-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
- Cholane-skeleton
- Bile acid, alcohol, or derivatives
- Steroid acid
- 3-oxo-delta-7-steroid
- 3-oxosteroid
- 14-alpha-methylsteroid
- Oxosteroid
- 3-oxo-5-alpha-steroid
- Delta-7-steroid
- Steroid
- Medium-chain fatty acid
- Fatty acyl
- Fatty acid
- Unsaturated fatty acid
- Ketone
- Cyclic ketone
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organooxygen compound
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- 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 | 194 - 196 °C | 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 | |
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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 S,1TMS,isomer #1 | CC(=O)OC(C/C=C(\C)C(=O)O[Si](C)(C)C)C(C)C1CCC2(C)C3=CCC4C(C)(CCC(O)C4(C)C)C3=CCC12C | 3792.2 | Semi standard non polar | 33892256 | Ganoderic acid S,1TMS,isomer #2 | CC(=O)OC(C/C=C(\C)C(=O)O)C(C)C1CCC2(C)C3=CCC4C(C)(CCC(O[Si](C)(C)C)C4(C)C)C3=CCC12C | 3885.3 | Semi standard non polar | 33892256 | Ganoderic acid S,2TMS,isomer #1 | CC(=O)OC(C/C=C(\C)C(=O)O[Si](C)(C)C)C(C)C1CCC2(C)C3=CCC4C(C)(CCC(O[Si](C)(C)C)C4(C)C)C3=CCC12C | 3702.4 | Semi standard non polar | 33892256 | Ganoderic acid S,1TBDMS,isomer #1 | CC(=O)OC(C/C=C(\C)C(=O)O[Si](C)(C)C(C)(C)C)C(C)C1CCC2(C)C3=CCC4C(C)(CCC(O)C4(C)C)C3=CCC12C | 4042.0 | Semi standard non polar | 33892256 | Ganoderic acid S,1TBDMS,isomer #2 | CC(=O)OC(C/C=C(\C)C(=O)O)C(C)C1CCC2(C)C3=CCC4C(C)(CCC(O[Si](C)(C)C(C)(C)C)C4(C)C)C3=CCC12C | 4123.2 | Semi standard non polar | 33892256 | Ganoderic acid S,2TBDMS,isomer #1 | CC(=O)OC(C/C=C(\C)C(=O)O[Si](C)(C)C(C)(C)C)C(C)C1CCC2(C)C3=CCC4C(C)(CCC(O[Si](C)(C)C(C)(C)C)C4(C)C)C3=CCC12C | 4192.3 | Semi standard non polar | 33892256 |
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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 S GC-MS (Non-derivatized) - 70eV, Positive | splash10-01pn-1001900000-54288b5e89578dd7a15e | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Ganoderic acid S GC-MS (2 TMS) - 70eV, Positive | splash10-0006-2103139000-e5a9e46017bd7ae66284 | 2017-10-06 | 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 S 10V, Positive-QTOF | splash10-01ot-0000910000-cbb25a22a50983dde5a4 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganoderic acid S 20V, Positive-QTOF | splash10-0f72-0001900000-b460379fb861e9648885 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganoderic acid S 40V, Positive-QTOF | splash10-11ba-0013900000-f275c1b2801a2adc639f | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganoderic acid S 10V, Negative-QTOF | splash10-03di-2000970000-871d5813a819254e8f64 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganoderic acid S 20V, Negative-QTOF | splash10-0n2c-3000910000-d8b6de2682280c379219 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganoderic acid S 40V, Negative-QTOF | splash10-052f-7004900000-bf591c34e488a0c2fe51 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganoderic acid S 10V, Positive-QTOF | splash10-000i-0903810000-1f65eb5e9d6809ba1ee8 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganoderic acid S 20V, Positive-QTOF | splash10-0a7i-1414900000-22c0864466ff3744a935 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganoderic acid S 40V, Positive-QTOF | splash10-0903-6798000000-1632832ad9868f9d92be | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganoderic acid S 10V, Negative-QTOF | splash10-0a4i-6000930000-028d849c4650dd2feeef | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganoderic acid S 20V, Negative-QTOF | splash10-0a4i-9000200000-0e94b1c127887e27d559 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganoderic acid S 40V, Negative-QTOF | splash10-0a4l-9201100000-ec0e872594f90c8a7715 | 2021-09-25 | Wishart Lab | View Spectrum |
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