Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 00:31:21 UTC |
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Update Date | 2022-03-07 02:56:05 UTC |
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HMDB ID | HMDB0039154 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (-)-Guttiferone E |
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Description | (-)-Guttiferone E belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Based on a literature review a small amount of articles have been published on (-)-Guttiferone E. |
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Structure | CC(C)=CCC(CC12CC(CC=C(C)C)C(C)(C)C(CC=C(C)C)(C(=O)C(C(=O)C3=CC(O)=C(O)C=C3)=C1O)C2=O)C(C)=C InChI=1S/C38H50O6/c1-22(2)11-13-27(25(7)8)20-37-21-28(15-12-23(3)4)36(9,10)38(35(37)44,18-17-24(5)6)34(43)31(33(37)42)32(41)26-14-16-29(39)30(40)19-26/h11-12,14,16-17,19,27-28,39-40,42H,7,13,15,18,20-21H2,1-6,8-10H3 |
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Synonyms | Value | Source |
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Camboginol | HMDB | Garcinol | HMDB |
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Chemical Formula | C38H50O6 |
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Average Molecular Weight | 602.8 |
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Monoisotopic Molecular Weight | 602.360739332 |
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IUPAC Name | 3-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-5-[5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-1,7-bis(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione |
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Traditional Name | 3-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-5-[5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-1,7-bis(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione |
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CAS Registry Number | 78824-30-3 |
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SMILES | CC(C)=CCC(CC12CC(CC=C(C)C)C(C)(C)C(CC=C(C)C)(C(=O)C(C(=O)C3=CC(O)=C(O)C=C3)=C1O)C2=O)C(C)=C |
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InChI Identifier | InChI=1S/C38H50O6/c1-22(2)11-13-27(25(7)8)20-37-21-28(15-12-23(3)4)36(9,10)38(35(37)44,18-17-24(5)6)34(43)31(33(37)42)32(41)26-14-16-29(39)30(40)19-26/h11-12,14,16-17,19,27-28,39-40,42H,7,13,15,18,20-21H2,1-6,8-10H3 |
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InChI Key | QDKLRKZQSOQWJQ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. |
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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 | Monoterpenoids |
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Direct Parent | Bicyclic monoterpenoids |
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Alternative Parents | |
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Substituents | - Aromatic monoterpenoid
- Bicyclic monoterpenoid
- Benzoyl
- Catechol
- Aryl ketone
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Cyclohexenone
- Monocyclic benzene moiety
- Benzenoid
- Vinylogous acid
- Ketone
- Enol
- Organooxygen compound
- Organic oxide
- Carbonyl group
- Organic oxygen compound
- Hydrocarbon derivative
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic 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 | |
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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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(-)-Guttiferone E,1TMS,isomer #1 | C=C(C)C(CC=C(C)C)CC12CC(CC=C(C)C)C(C)(C)C(CC=C(C)C)(C(=O)C(C(=O)C3=CC=C(O)C(O[Si](C)(C)C)=C3)=C1O)C2=O | 4347.4 | Semi standard non polar | 33892256 | (-)-Guttiferone E,1TMS,isomer #2 | C=C(C)C(CC=C(C)C)CC12CC(CC=C(C)C)C(C)(C)C(CC=C(C)C)(C(=O)C(C(=O)C3=CC=C(O[Si](C)(C)C)C(O)=C3)=C1O)C2=O | 4323.5 | Semi standard non polar | 33892256 | (-)-Guttiferone E,1TMS,isomer #3 | C=C(C)C(CC=C(C)C)CC12CC(CC=C(C)C)C(C)(C)C(CC=C(C)C)(C(=O)C(C(=O)C3=CC=C(O)C(O)=C3)=C1O[Si](C)(C)C)C2=O | 4129.7 | Semi standard non polar | 33892256 | (-)-Guttiferone E,2TMS,isomer #1 | C=C(C)C(CC=C(C)C)CC12CC(CC=C(C)C)C(C)(C)C(CC=C(C)C)(C(=O)C(C(=O)C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=C1O)C2=O | 4314.3 | Semi standard non polar | 33892256 | (-)-Guttiferone E,2TMS,isomer #2 | C=C(C)C(CC=C(C)C)CC12CC(CC=C(C)C)C(C)(C)C(CC=C(C)C)(C(=O)C(C(=O)C3=CC=C(O)C(O[Si](C)(C)C)=C3)=C1O[Si](C)(C)C)C2=O | 4188.0 | Semi standard non polar | 33892256 | (-)-Guttiferone E,2TMS,isomer #3 | C=C(C)C(CC=C(C)C)CC12CC(CC=C(C)C)C(C)(C)C(CC=C(C)C)(C(=O)C(C(=O)C3=CC=C(O[Si](C)(C)C)C(O)=C3)=C1O[Si](C)(C)C)C2=O | 4182.4 | Semi standard non polar | 33892256 | (-)-Guttiferone E,3TMS,isomer #1 | C=C(C)C(CC=C(C)C)CC12CC(CC=C(C)C)C(C)(C)C(CC=C(C)C)(C(=O)C(C(=O)C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=C1O[Si](C)(C)C)C2=O | 4192.6 | Semi standard non polar | 33892256 | (-)-Guttiferone E,1TBDMS,isomer #1 | C=C(C)C(CC=C(C)C)CC12CC(CC=C(C)C)C(C)(C)C(CC=C(C)C)(C(=O)C(C(=O)C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=C1O)C2=O | 4575.8 | Semi standard non polar | 33892256 | (-)-Guttiferone E,1TBDMS,isomer #2 | C=C(C)C(CC=C(C)C)CC12CC(CC=C(C)C)C(C)(C)C(CC=C(C)C)(C(=O)C(C(=O)C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=C1O)C2=O | 4563.0 | Semi standard non polar | 33892256 | (-)-Guttiferone E,1TBDMS,isomer #3 | C=C(C)C(CC=C(C)C)CC12CC(CC=C(C)C)C(C)(C)C(CC=C(C)C)(C(=O)C(C(=O)C3=CC=C(O)C(O)=C3)=C1O[Si](C)(C)C(C)(C)C)C2=O | 4396.6 | Semi standard non polar | 33892256 | (-)-Guttiferone E,2TBDMS,isomer #1 | C=C(C)C(CC=C(C)C)CC12CC(CC=C(C)C)C(C)(C)C(CC=C(C)C)(C(=O)C(C(=O)C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)=C1O)C2=O | 4728.4 | Semi standard non polar | 33892256 | (-)-Guttiferone E,2TBDMS,isomer #2 | C=C(C)C(CC=C(C)C)CC12CC(CC=C(C)C)C(C)(C)C(CC=C(C)C)(C(=O)C(C(=O)C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=C1O[Si](C)(C)C(C)(C)C)C2=O | 4639.4 | Semi standard non polar | 33892256 | (-)-Guttiferone E,2TBDMS,isomer #3 | C=C(C)C(CC=C(C)C)CC12CC(CC=C(C)C)C(C)(C)C(CC=C(C)C)(C(=O)C(C(=O)C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=C1O[Si](C)(C)C(C)(C)C)C2=O | 4636.5 | 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 - (-)-Guttiferone E GC-MS (Non-derivatized) - 70eV, Positive | splash10-001r-2200290000-742b2ed510ad9a09d6fb | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (-)-Guttiferone E GC-MS (1 TMS) - 70eV, Positive | splash10-0ab9-3100109000-6928f2adf3207f56a762 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (-)-Guttiferone E GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (-)-Guttiferone E GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (-)-Guttiferone E GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (-)-Guttiferone E GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (-)-Guttiferone E GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (-)-Guttiferone E GC-MS (TMS_3_1) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (-)-Guttiferone E GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (-)-Guttiferone E GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (-)-Guttiferone E GC-MS (TBDMS_1_3) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (-)-Guttiferone E GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (-)-Guttiferone E GC-MS (TBDMS_2_2) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (-)-Guttiferone E GC-MS (TBDMS_2_3) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (-)-Guttiferone E GC-MS ("(-)-Guttiferone E,1TMS,#1" TMS) - 70eV, Positive | Not Available | 2021-10-20 | 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 - (-)-Guttiferone E 10V, Positive-QTOF | splash10-0w2i-0100193000-bd784c1c3fb3e95265e2 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-Guttiferone E 20V, Positive-QTOF | splash10-000j-0300390000-78454ee2a526c4ce6aff | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-Guttiferone E 40V, Positive-QTOF | splash10-000i-4400970000-155a63413366ea3b7e2c | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-Guttiferone E 10V, Negative-QTOF | splash10-0udi-0000229000-783255779fc6b119100d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-Guttiferone E 20V, Negative-QTOF | splash10-014r-0602932000-dc058411b84c1d1a94e3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-Guttiferone E 40V, Negative-QTOF | splash10-052r-1937770000-9b47e15e2f36375b2490 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-Guttiferone E 10V, Positive-QTOF | splash10-0udi-1000359000-1879f19e712e6ef43b73 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-Guttiferone E 20V, Positive-QTOF | splash10-00ls-9101110000-832db351d5e91db4ad6b | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-Guttiferone E 40V, Positive-QTOF | splash10-0006-9000000000-d82b6805643a3e13780f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-Guttiferone E 10V, Negative-QTOF | splash10-0udi-0100009000-efa4e07e2be8b8b96cd3 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-Guttiferone E 20V, Negative-QTOF | splash10-0udi-0100249000-ee95d8b69b8adbdd5111 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-Guttiferone E 40V, Negative-QTOF | splash10-004i-1209410000-f28e875c197ce2889045 | 2021-09-22 | Wishart Lab | View Spectrum |
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