Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-08-30 04:29:34 UTC |
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Update Date | 2021-09-26 22:48:56 UTC |
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HMDB ID | HMDB0242360 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | (1R)-4-[18-[(1R,4R)-4-Hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol |
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Description | (1R)-4-[18-[(1R,4R)-4-Hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone. Based on a literature review very few articles have been published on (1R)-4-[18-[(1R,4R)-4-Hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). (1r)-4-[18-[(1r,4r)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (1R)-4-[18-[(1R,4R)-4-Hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | CC(C=CC=C(C)C=CC1C(C)=CC(O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CC(O)CC1(C)C InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3 |
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Synonyms | Not Available |
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Chemical Formula | C40H56O2 |
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Average Molecular Weight | 568.886 |
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Monoisotopic Molecular Weight | 568.428031043 |
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IUPAC Name | 4-[18-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol |
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Traditional Name | 4-[18-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol |
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CAS Registry Number | Not Available |
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SMILES | CC(C=CC=C(C)C=CC1C(C)=CC(O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CC(O)CC1(C)C |
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InChI Identifier | InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3 |
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InChI Key | KBPHJBAIARWVSC-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone. |
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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 | Tetraterpenoids |
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Direct Parent | Xanthophylls |
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Alternative Parents | |
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Substituents | - Xanthophyll
- Secondary alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aliphatic homomonocyclic compound
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Molecular Framework | Aliphatic homomonocyclic compounds |
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External Descriptors | |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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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 | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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(1R)-4-[18-[(1R,4R)-4-Hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol,1TMS,isomer #1 | CC(C=CC=C(C)C=CC1=C(C)CC(O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1C(C)=CC(O[Si](C)(C)C)CC1(C)C | 4698.8 | Semi standard non polar | 33892256 | (1R)-4-[18-[(1R,4R)-4-Hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol,1TMS,isomer #1 | CC(C=CC=C(C)C=CC1=C(C)CC(O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1C(C)=CC(O[Si](C)(C)C)CC1(C)C | 4610.8 | Standard non polar | 33892256 | (1R)-4-[18-[(1R,4R)-4-Hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol,1TMS,isomer #1 | CC(C=CC=C(C)C=CC1=C(C)CC(O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1C(C)=CC(O[Si](C)(C)C)CC1(C)C | 4553.0 | Standard polar | 33892256 | (1R)-4-[18-[(1R,4R)-4-Hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol,1TMS,isomer #2 | CC(C=CC=C(C)C=CC1=C(C)CC(O[Si](C)(C)C)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1C(C)=CC(O)CC1(C)C | 4710.0 | Semi standard non polar | 33892256 | (1R)-4-[18-[(1R,4R)-4-Hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol,1TMS,isomer #2 | CC(C=CC=C(C)C=CC1=C(C)CC(O[Si](C)(C)C)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1C(C)=CC(O)CC1(C)C | 4613.8 | Standard non polar | 33892256 | (1R)-4-[18-[(1R,4R)-4-Hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol,1TMS,isomer #2 | CC(C=CC=C(C)C=CC1=C(C)CC(O[Si](C)(C)C)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1C(C)=CC(O)CC1(C)C | 4603.8 | Standard polar | 33892256 | (1R)-4-[18-[(1R,4R)-4-Hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol,2TMS,isomer #1 | CC(C=CC=C(C)C=CC1=C(C)CC(O[Si](C)(C)C)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1C(C)=CC(O[Si](C)(C)C)CC1(C)C | 4650.6 | Semi standard non polar | 33892256 | (1R)-4-[18-[(1R,4R)-4-Hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol,2TMS,isomer #1 | CC(C=CC=C(C)C=CC1=C(C)CC(O[Si](C)(C)C)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1C(C)=CC(O[Si](C)(C)C)CC1(C)C | 4596.1 | Standard non polar | 33892256 | (1R)-4-[18-[(1R,4R)-4-Hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol,2TMS,isomer #1 | CC(C=CC=C(C)C=CC1=C(C)CC(O[Si](C)(C)C)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1C(C)=CC(O[Si](C)(C)C)CC1(C)C | 4495.5 | Standard polar | 33892256 | (1R)-4-[18-[(1R,4R)-4-Hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol,1TBDMS,isomer #1 | CC(C=CC=C(C)C=CC1=C(C)CC(O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1C(C)=CC(O[Si](C)(C)C(C)(C)C)CC1(C)C | 4911.3 | Semi standard non polar | 33892256 | (1R)-4-[18-[(1R,4R)-4-Hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol,1TBDMS,isomer #1 | CC(C=CC=C(C)C=CC1=C(C)CC(O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1C(C)=CC(O[Si](C)(C)C(C)(C)C)CC1(C)C | 4846.8 | Standard non polar | 33892256 | (1R)-4-[18-[(1R,4R)-4-Hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol,1TBDMS,isomer #1 | CC(C=CC=C(C)C=CC1=C(C)CC(O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1C(C)=CC(O[Si](C)(C)C(C)(C)C)CC1(C)C | 4653.3 | Standard polar | 33892256 | (1R)-4-[18-[(1R,4R)-4-Hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol,1TBDMS,isomer #2 | CC(C=CC=C(C)C=CC1=C(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1C(C)=CC(O)CC1(C)C | 4923.2 | Semi standard non polar | 33892256 | (1R)-4-[18-[(1R,4R)-4-Hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol,1TBDMS,isomer #2 | CC(C=CC=C(C)C=CC1=C(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1C(C)=CC(O)CC1(C)C | 4872.7 | Standard non polar | 33892256 | (1R)-4-[18-[(1R,4R)-4-Hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol,1TBDMS,isomer #2 | CC(C=CC=C(C)C=CC1=C(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1C(C)=CC(O)CC1(C)C | 4704.6 | Standard polar | 33892256 | (1R)-4-[18-[(1R,4R)-4-Hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol,2TBDMS,isomer #1 | CC(C=CC=C(C)C=CC1=C(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1C(C)=CC(O[Si](C)(C)C(C)(C)C)CC1(C)C | 5105.7 | Semi standard non polar | 33892256 | (1R)-4-[18-[(1R,4R)-4-Hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol,2TBDMS,isomer #1 | CC(C=CC=C(C)C=CC1=C(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1C(C)=CC(O[Si](C)(C)C(C)(C)C)CC1(C)C | 5067.9 | Standard non polar | 33892256 | (1R)-4-[18-[(1R,4R)-4-Hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol,2TBDMS,isomer #1 | CC(C=CC=C(C)C=CC1=C(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1C(C)=CC(O[Si](C)(C)C(C)(C)C)CC1(C)C | 4631.4 | Standard polar | 33892256 |
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Spectra |
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| MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1R)-4-[18-[(1R,4R)-4-Hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol 10V, Positive-QTOF | splash10-014r-0121930000-b93c4284d63c87f0039c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1R)-4-[18-[(1R,4R)-4-Hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol 20V, Positive-QTOF | splash10-0uel-0113920000-f619218ed5b32e075e70 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1R)-4-[18-[(1R,4R)-4-Hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol 40V, Positive-QTOF | splash10-0wmi-0059500000-ba48ee62bc6ea7e22dbf | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1R)-4-[18-[(1R,4R)-4-Hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol 10V, Negative-QTOF | splash10-014i-0202090000-e7ff503087b047287234 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1R)-4-[18-[(1R,4R)-4-Hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol 20V, Negative-QTOF | splash10-014i-0405490000-4908259aa27c690d5b58 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1R)-4-[18-[(1R,4R)-4-Hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol 40V, Negative-QTOF | splash10-0201-0519300000-3ec7b022b5aedb2ab3d0 | 2021-10-12 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | Not Available |
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Blood | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details |
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Abnormal Concentrations |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | 157949 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 181579 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]
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