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 17:36:32 UTC |
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Update Date | 2022-03-07 02:52:32 UTC |
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HMDB ID | HMDB0030395 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Manglupenone |
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Description | Manglupenone belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Manglupenone is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC12CCC(C1C1=CCC3C4(C)C=CC(=O)C(C)(C)C4CCC3(C)C1(C)CC2)C(=C)CO InChI=1S/C30H44O2/c1-19(18-31)20-10-13-27(4)16-17-29(6)21(25(20)27)8-9-23-28(5)14-12-24(32)26(2,3)22(28)11-15-30(23,29)7/h8,12,14,20,22-23,25,31H,1,9-11,13,15-18H2,2-7H3 |
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Synonyms | Not Available |
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Chemical Formula | C30H44O2 |
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Average Molecular Weight | 436.6692 |
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Monoisotopic Molecular Weight | 436.334130652 |
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IUPAC Name | 8-(3-hydroxyprop-1-en-2-yl)-1,2,5,14,18,18-hexamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosa-10,15-dien-17-one |
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Traditional Name | 8-(3-hydroxyprop-1-en-2-yl)-1,2,5,14,18,18-hexamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosa-10,15-dien-17-one |
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CAS Registry Number | 152369-65-8 |
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SMILES | CC12CCC(C1C1=CCC3C4(C)C=CC(=O)C(C)(C)C4CCC3(C)C1(C)CC2)C(=C)CO |
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InChI Identifier | InChI=1S/C30H44O2/c1-19(18-31)20-10-13-27(4)16-17-29(6)21(25(20)27)8-9-23-28(5)14-12-24(32)26(2,3)22(28)11-15-30(23,29)7/h8,12,14,20,22-23,25,31H,1,9-11,13,15-18H2,2-7H3 |
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InChI Key | ZQIULKXWJGSFAC-UHFFFAOYSA-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
- Steroid
- Delta-7-steroid
- Cyclohexenone
- Cyclic ketone
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Carbonyl group
- Alcohol
- 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 | Not Available |
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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 | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatized |
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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 - Manglupenone GC-MS (Non-derivatized) - 70eV, Positive | splash10-05fr-0344900000-a5e2b5f128d3331b35ec | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Manglupenone GC-MS (1 TMS) - 70eV, Positive | splash10-0006-1212900000-d5aaadc60640a9146e18 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Manglupenone 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 - Manglupenone 10V, Negative-QTOF | splash10-000i-0000900000-f98de72677b893794433 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Manglupenone 20V, Negative-QTOF | splash10-052r-0000900000-38eb84d1f5ef32e525a8 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Manglupenone 40V, Negative-QTOF | splash10-00kr-3009800000-abad49f658b22861581b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Manglupenone 10V, Negative-QTOF | splash10-000i-0000900000-386f84e878751722959d | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Manglupenone 20V, Negative-QTOF | splash10-000i-0000900000-588a0a41aedad2390f93 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Manglupenone 40V, Negative-QTOF | splash10-052r-0003900000-143328550fddb82f6433 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Manglupenone 10V, Positive-QTOF | splash10-014r-0011900000-04f1831786e781a99f9e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Manglupenone 20V, Positive-QTOF | splash10-014i-1256900000-7b213ceeea28021a99d3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Manglupenone 40V, Positive-QTOF | splash10-01di-1396300000-fed8cb0f321eec093efb | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Manglupenone 10V, Positive-QTOF | splash10-000i-0013900000-cdfd89de21f21a52c26a | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Manglupenone 20V, Positive-QTOF | splash10-0gi1-1592100000-863a730ebaadeb889c3b | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Manglupenone 40V, Positive-QTOF | splash10-00xr-4792000000-2606467ffc36f43ed6e1 | 2021-09-22 | Wishart Lab | View Spectrum |
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