Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-09-23 16:20:36 UTC |
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Update Date | 2021-09-23 16:20:36 UTC |
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HMDB ID | HMDB0302253 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Alloocimene I |
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Description | Alloocimene i, also known as alloocimene, (e,z)-isomer, is a member of the class of compounds known as acyclic monoterpenoids. Acyclic monoterpenoids are monoterpenes that do not contain a cycle. Thus, alloocimene i is considered to be a hydrocarbon lipid molecule. Alloocimene i can be found in wild celery, which makes alloocimene i a potential biomarker for the consumption of this food product. |
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Structure | [H]\C(C=C(C)C)=C(\[H])/C(/C)=C(\[H])C InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5-8H,1-4H3/b8-6+,10-5+ |
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Synonyms | Value | Source |
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(4E,6E)-Allo-ocimene | ChEBI | (4E,6E)-Allocimene | ChEBI | (4E,6E)-Alloocimene | ChEBI | (e,e)-2,6-Dimethyl-2,4,6-octatriene | ChEBI | trans,trans-Allo-ocimene | ChEBI | trans,trans-Alloocimene | ChEBI | trans-Allo-ocimene | ChEBI | trans-Alloocimene | ChEBI | Alloocimene | MeSH | Alloocimene, (e,Z)-isomer | MeSH | Alloocimene, (Z,Z)-isomer | MeSH | Alloocimene, (e,e)-isomer | MeSH | Allo-ocimene | MeSH |
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Chemical Formula | C10H16 |
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Average Molecular Weight | 136.238 |
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Monoisotopic Molecular Weight | 136.125200515 |
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IUPAC Name | (4E,6E)-2,6-dimethylocta-2,4,6-triene |
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Traditional Name | 2,6-dimethyl-octa-2,4,6-triene |
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CAS Registry Number | Not Available |
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SMILES | [H]\C(C=C(C)C)=C(\[H])/C(/C)=C(\[H])C |
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InChI Identifier | InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5-8H,1-4H3/b8-6+,10-5+ |
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InChI Key | GQVMHMFBVWSSPF-SOYUKNQTSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. |
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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 | Acyclic monoterpenoids |
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Alternative Parents | |
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Substituents | - Acyclic monoterpenoid
- Branched unsaturated hydrocarbon
- Alkatriene
- Unsaturated aliphatic hydrocarbon
- Unsaturated hydrocarbon
- Olefin
- Acyclic olefin
- Hydrocarbon
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic 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 | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesNot Available |
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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 - Alloocimene I 10V, Positive-QTOF | splash10-000i-3900000000-568bf0e6523964538a2c | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Alloocimene I 20V, Positive-QTOF | splash10-00kr-9400000000-95598295eb99b04c65be | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Alloocimene I 40V, Positive-QTOF | splash10-0uxr-9000000000-590049ddc8eb5a35bf5f | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Alloocimene I 10V, Negative-QTOF | splash10-000i-0900000000-a4739c0d05c12a3bc3ab | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Alloocimene I 20V, Negative-QTOF | splash10-000i-1900000000-78a25bb797b370a39f8f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Alloocimene I 40V, Negative-QTOF | splash10-014i-9600000000-9928cbbb5fa1200f4f55 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Alloocimene I 10V, Positive-QTOF | splash10-05o1-9100000000-7bb8a88b84962d9d65d2 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Alloocimene I 20V, Positive-QTOF | splash10-05ru-9000000000-fb5482adb5e596aed4b4 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Alloocimene I 40V, Positive-QTOF | splash10-00or-9000000000-2a5769cf46fb35563629 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Alloocimene I 10V, Negative-QTOF | splash10-000i-0900000000-56613e6393601de76023 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Alloocimene I 20V, Negative-QTOF | splash10-0a4i-2900000000-d5d6098c6f939781852f | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Alloocimene I 40V, Negative-QTOF | splash10-014i-9000000000-7f87da1be5a85550a434 | 2021-10-21 | Wishart Lab | View Spectrum |
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