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 21:33:46 UTC |
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Update Date | 2022-03-07 02:54:55 UTC |
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HMDB ID | HMDB0036425 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Persicachrome |
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Description | Persicachrome belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review a small amount of articles have been published on Persicachrome. |
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Structure | C\C(CO)=C/C=C\C=C(/C)\C=C\C=C(\C)C1OC2(C)CC(O)CC(C)(C)C2=C1 InChI=1S/C25H36O3/c1-18(10-7-8-11-19(2)17-26)12-9-13-20(3)22-14-23-24(4,5)15-21(27)16-25(23,6)28-22/h7-14,21-22,26-27H,15-17H2,1-6H3/b8-7-,12-9+,18-10+,19-11+,20-13- |
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Synonyms | Value | Source |
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(3S)-5,8-Epoxy-5,8-dihydro-12'-apo-beta,psi-carotene-3,12'-diol | HMDB | 5,8-Epoxy-5,8-dihydro-12'-apo-b-carotene-3,12'-diol | HMDB |
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Chemical Formula | C25H36O3 |
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Average Molecular Weight | 384.5515 |
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Monoisotopic Molecular Weight | 384.266445018 |
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IUPAC Name | 2-[(2Z,4E,6E,8Z,10E)-12-hydroxy-6,11-dimethyldodeca-2,4,6,8,10-pentaen-2-yl]-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-6-ol |
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Traditional Name | 2-[(2Z,4E,6E,8Z,10E)-12-hydroxy-6,11-dimethyldodeca-2,4,6,8,10-pentaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol |
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CAS Registry Number | 80931-31-3 |
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SMILES | C\C(CO)=C/C=C\C=C(/C)\C=C\C=C(\C)C1OC2(C)CC(O)CC(C)(C)C2=C1 |
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InChI Identifier | InChI=1S/C25H36O3/c1-18(10-7-8-11-19(2)17-26)12-9-13-20(3)22-14-23-24(4,5)15-21(27)16-25(23,6)28-22/h7-14,21-22,26-27H,15-17H2,1-6H3/b8-7-,12-9+,18-10+,19-11+,20-13- |
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InChI Key | MLVPRCYREVPVES-KWTPPHGWSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four 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 | Diterpenoids |
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Direct Parent | Diterpenoids |
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Alternative Parents | |
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Substituents | - Diterpenoid
- Long chain fatty alcohol
- Benzofuran
- Fatty alcohol
- Fatty acyl
- Cyclic alcohol
- Dihydrofuran
- Secondary alcohol
- Dialkyl ether
- Oxacycle
- Organoheterocyclic compound
- Ether
- Alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Persicachrome,1TMS,isomer #1 | C/C(=C/C=C/C(C)=C/C=C\C=C(/C)CO[Si](C)(C)C)C1C=C2C(C)(C)CC(O)CC2(C)O1 | 3089.9 | Semi standard non polar | 33892256 | Persicachrome,1TMS,isomer #2 | C/C(=C/C=C/C(C)=C/C=C\C=C(/C)CO)C1C=C2C(C)(C)CC(O[Si](C)(C)C)CC2(C)O1 | 3057.6 | Semi standard non polar | 33892256 | Persicachrome,2TMS,isomer #1 | C/C(=C/C=C/C(C)=C/C=C\C=C(/C)CO[Si](C)(C)C)C1C=C2C(C)(C)CC(O[Si](C)(C)C)CC2(C)O1 | 3092.8 | Semi standard non polar | 33892256 | Persicachrome,1TBDMS,isomer #1 | C/C(=C/C=C/C(C)=C/C=C\C=C(/C)CO[Si](C)(C)C(C)(C)C)C1C=C2C(C)(C)CC(O)CC2(C)O1 | 3328.7 | Semi standard non polar | 33892256 | Persicachrome,1TBDMS,isomer #2 | C/C(=C/C=C/C(C)=C/C=C\C=C(/C)CO)C1C=C2C(C)(C)CC(O[Si](C)(C)C(C)(C)C)CC2(C)O1 | 3298.9 | Semi standard non polar | 33892256 | Persicachrome,2TBDMS,isomer #1 | C/C(=C/C=C/C(C)=C/C=C\C=C(/C)CO[Si](C)(C)C(C)(C)C)C1C=C2C(C)(C)CC(O[Si](C)(C)C(C)(C)C)CC2(C)O1 | 3557.2 | 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 - Persicachrome GC-MS (Non-derivatized) - 70eV, Positive | splash10-0gb9-1419000000-dc948898e089f48e9a51 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Persicachrome GC-MS (2 TMS) - 70eV, Positive | splash10-03di-4351390000-fb744d9d06a88e8c9717 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Persicachrome 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 - Persicachrome 10V, Positive-QTOF | splash10-014r-0119000000-d68c3e85d61ea854b344 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Persicachrome 20V, Positive-QTOF | splash10-014i-2947000000-b4ed3d4661c034c93c02 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Persicachrome 40V, Positive-QTOF | splash10-0lk9-7910000000-5acf43e770021d464987 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Persicachrome 10V, Negative-QTOF | splash10-001i-0009000000-5edae22d1ccf26a56fd0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Persicachrome 20V, Negative-QTOF | splash10-0159-0109000000-59c9549ccb9a979ee0d4 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Persicachrome 40V, Negative-QTOF | splash10-0gba-2639000000-4b04ac6830ab4e7b9477 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Persicachrome 10V, Positive-QTOF | splash10-0170-0229000000-4764485fea6e8c6b1625 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Persicachrome 20V, Positive-QTOF | splash10-00li-2944000000-c1cc5918b5cdd41ded6e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Persicachrome 40V, Positive-QTOF | splash10-001l-2900000000-faf707b9ca9e33b6e6ef | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Persicachrome 10V, Negative-QTOF | splash10-014i-0009000000-df03b25fd2c880ff3c8a | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Persicachrome 20V, Negative-QTOF | splash10-0uyr-0009000000-eea02e151a40ae2d9f47 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Persicachrome 40V, Negative-QTOF | splash10-000b-0098000000-4083a7c7669fc5cd774e | 2021-09-22 | Wishart Lab | View Spectrum |
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