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 20:16:30 UTC |
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Update Date | 2022-03-07 02:54:27 UTC |
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HMDB ID | HMDB0035314 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Ganoderol B |
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Description | Ganoderol B, also known as ganodermadiol, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Ganoderol B is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(CC\C=C(/C)CO)C1CCC2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C InChI=1S/C30H48O2/c1-20(19-31)9-8-10-21(2)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h9,11,14,21-22,25-26,31-32H,8,10,12-13,15-19H2,1-7H3/b20-9+ |
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Synonyms | Value | Source |
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(3beta,24E)-Lanosta-7,9(11),24-trien-3,26-diol | HMDB | (3beta,24E)-Lanosta-7,9(11),24-triene-3,26-diol | HMDB | 5alpha-Lanosta-7,9(11),24-triene-3beta,26-one | HMDB | Ganodermadiol | HMDB | Lanosta-7,9(11),24-triene-3,26-diol | HMDB | Ganoderol b | MeSH |
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Chemical Formula | C30H48O2 |
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Average Molecular Weight | 440.7009 |
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Monoisotopic Molecular Weight | 440.36543078 |
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IUPAC Name | 14-[(5E)-7-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-5-ol |
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Traditional Name | 14-[(5E)-7-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-5-ol |
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CAS Registry Number | 104700-96-1 |
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SMILES | CC(CC\C=C(/C)CO)C1CCC2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C |
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InChI Identifier | InChI=1S/C30H48O2/c1-20(19-31)9-8-10-21(2)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h9,11,14,21-22,25-26,31-32H,8,10,12-13,15-19H2,1-7H3/b20-9+ |
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InChI Key | AOXXVRDKZLRGTJ-AWQFTUOYSA-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
- 26-hydroxysteroid
- Dihydroxy bile acid, alcohol, or derivatives
- Cholane-skeleton
- Hydroxy bile acid, alcohol, or derivatives
- Bile acid, alcohol, or derivatives
- 3-hydroxy-delta-7-steroid
- 3-hydroxysteroid
- Hydroxysteroid
- Delta-7-steroid
- Steroid
- Fatty alcohol
- Fatty acyl
- Cyclic alcohol
- Secondary alcohol
- Hydrocarbon derivative
- Organic oxygen compound
- Alcohol
- Primary alcohol
- 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 | 171 - 173 °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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Ganoderol B,1TMS,isomer #1 | C/C(=C\CCC(C)C1CCC2(C)C3=CCC4C(C)(CCC(O)C4(C)C)C3=CCC12C)CO[Si](C)(C)C | 3620.6 | Semi standard non polar | 33892256 | Ganoderol B,1TMS,isomer #2 | C/C(=C\CCC(C)C1CCC2(C)C3=CCC4C(C)(CCC(O[Si](C)(C)C)C4(C)C)C3=CCC12C)CO | 3584.1 | Semi standard non polar | 33892256 | Ganoderol B,2TMS,isomer #1 | C/C(=C\CCC(C)C1CCC2(C)C3=CCC4C(C)(CCC(O[Si](C)(C)C)C4(C)C)C3=CCC12C)CO[Si](C)(C)C | 3576.9 | Semi standard non polar | 33892256 | Ganoderol B,1TBDMS,isomer #1 | C/C(=C\CCC(C)C1CCC2(C)C3=CCC4C(C)(CCC(O)C4(C)C)C3=CCC12C)CO[Si](C)(C)C(C)(C)C | 3847.5 | Semi standard non polar | 33892256 | Ganoderol B,1TBDMS,isomer #2 | C/C(=C\CCC(C)C1CCC2(C)C3=CCC4C(C)(CCC(O[Si](C)(C)C(C)(C)C)C4(C)C)C3=CCC12C)CO | 3801.1 | Semi standard non polar | 33892256 | Ganoderol B,2TBDMS,isomer #1 | C/C(=C\CCC(C)C1CCC2(C)C3=CCC4C(C)(CCC(O[Si](C)(C)C(C)(C)C)C4(C)C)C3=CCC12C)CO[Si](C)(C)C(C)(C)C | 4031.2 | 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 - Ganoderol B GC-MS (Non-derivatized) - 70eV, Positive | splash10-01t9-1015900000-84193c6283873184fb8b | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Ganoderol B GC-MS (2 TMS) - 70eV, Positive | splash10-06di-1202490000-d76f8525b2d0c50c50de | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Ganoderol B GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | 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 - Ganoderol B 10V, Positive-QTOF | splash10-00dl-0001900000-805d31a2c7b230028f46 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganoderol B 20V, Positive-QTOF | splash10-05fr-3109800000-9d434de768c10506fd63 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganoderol B 40V, Positive-QTOF | splash10-0v4l-5339100000-326d146ef7f99def1cf3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganoderol B 10V, Negative-QTOF | splash10-000i-0000900000-579cda43b5c5ad2d8ff8 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganoderol B 20V, Negative-QTOF | splash10-0079-0001900000-581770f9c3394ddb3cff | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganoderol B 40V, Negative-QTOF | splash10-052f-4009600000-a51ba2f0e61fdb14a2f6 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganoderol B 10V, Negative-QTOF | splash10-059i-0000900000-d6bb1b07634b16b8cec8 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganoderol B 20V, Negative-QTOF | splash10-0a4r-0000900000-8701e9281e51cb0042a9 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganoderol B 40V, Negative-QTOF | splash10-0a4u-2007900000-accb79dd6d05712f8a1d | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganoderol B 10V, Positive-QTOF | splash10-052b-9301300000-bdd725b4b358afde7d70 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganoderol B 20V, Positive-QTOF | splash10-052b-9123000000-7ded1694e02df59e0341 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganoderol B 40V, Positive-QTOF | splash10-0bt9-9544000000-458bf12731104620ae14 | 2021-09-25 | Wishart Lab | View Spectrum |
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