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 21:00:49 UTC |
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Update Date | 2022-03-07 02:54:43 UTC |
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HMDB ID | HMDB0035960 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Masticadienediol |
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Description | Masticadienediol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Masticadienediol 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)C3CCC12C InChI=1S/C30H50O2/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/h9,11,21-23,25-26,31-32H,8,10,12-19H2,1-7H3/b20-9- |
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Synonyms | Not Available |
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Chemical Formula | C30H50O2 |
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Average Molecular Weight | 442.7168 |
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Monoisotopic Molecular Weight | 442.381080844 |
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IUPAC Name | 14-[(5Z)-7-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol |
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Traditional Name | 14-[(5Z)-7-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol |
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CAS Registry Number | 6138-94-9 |
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SMILES | CC(CC\C=C(\C)CO)C1CCC2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3CCC12C |
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InChI Identifier | InChI=1S/C30H50O2/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/h9,11,21-23,25-26,31-32H,8,10,12-19H2,1-7H3/b20-9- |
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InChI Key | WCSYVWJCJYEXKL-UKWGHVSLSA-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 | 186 - 187 °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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Masticadienediol,1TMS,isomer #1 | C/C(=C/CCC(C)C1CCC2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3CCC12C)CO[Si](C)(C)C | 3686.8 | Semi standard non polar | 33892256 | Masticadienediol,1TMS,isomer #2 | C/C(=C/CCC(C)C1CCC2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C)CCC4(C)C3CCC12C)CO | 3661.9 | Semi standard non polar | 33892256 | Masticadienediol,2TMS,isomer #1 | C/C(=C/CCC(C)C1CCC2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C)CCC4(C)C3CCC12C)CO[Si](C)(C)C | 3698.9 | Semi standard non polar | 33892256 | Masticadienediol,1TBDMS,isomer #1 | C/C(=C/CCC(C)C1CCC2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3CCC12C)CO[Si](C)(C)C(C)(C)C | 3915.5 | Semi standard non polar | 33892256 | Masticadienediol,1TBDMS,isomer #2 | C/C(=C/CCC(C)C1CCC2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C)CO | 3883.8 | Semi standard non polar | 33892256 | Masticadienediol,2TBDMS,isomer #1 | C/C(=C/CCC(C)C1CCC2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C)CO[Si](C)(C)C(C)(C)C | 4144.4 | 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 - Masticadienediol GC-MS (Non-derivatized) - 70eV, Positive | splash10-01t9-1015900000-dc4bc83722e9959f6ba8 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Masticadienediol GC-MS (2 TMS) - 70eV, Positive | splash10-00di-1202390000-06cee5e128df3c5d3545 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Masticadienediol 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 - Masticadienediol 10V, Positive-QTOF | splash10-004l-0001900000-df2ac2a1a8c67136f68a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Masticadienediol 20V, Positive-QTOF | splash10-056r-3109700000-1e542803b5508f88804d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Masticadienediol 40V, Positive-QTOF | splash10-0ukc-5339100000-7ded7b12a235d29ec73f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Masticadienediol 10V, Negative-QTOF | splash10-0006-0000900000-72bd8795c5514ca5032c | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Masticadienediol 20V, Negative-QTOF | splash10-006x-0001900000-ab31109c11087d843aef | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Masticadienediol 40V, Negative-QTOF | splash10-054k-4009700000-0e24fc282c36ade553c0 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Masticadienediol 10V, Negative-QTOF | splash10-0006-0000900000-6d6bd12b7c356ba62f30 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Masticadienediol 20V, Negative-QTOF | splash10-01ox-0000900000-77d4ca51cd750e406938 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Masticadienediol 40V, Negative-QTOF | splash10-08g1-2006900000-e803b675a7709c594625 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Masticadienediol 10V, Positive-QTOF | splash10-0a4j-9802500000-0aa6f3c609c506b07cd8 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Masticadienediol 20V, Positive-QTOF | splash10-0aos-9124000000-aa21dd6151b242c7fcf8 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Masticadienediol 40V, Positive-QTOF | splash10-0ll1-9624000000-08a7f88ed4b423b358b2 | 2021-09-24 | Wishart Lab | View Spectrum |
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