Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2019-11-25 22:07:39 UTC |
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Update Date | 2022-03-07 03:18:20 UTC |
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HMDB ID | HMDB0240596 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Oleoylcholine |
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Description | Oleoylcholine, also known as choline oleate, belongs to the class of organic compounds known as acyl cholines. These are acylated derivatives of choline. Choline or 2-Hydroxy-N,N,N-trimethylethanaminium is a quaternary ammonium salt with the chemical formula (CH3)3N+(CH2)2OH. Based on a literature review a small amount of articles have been published on Oleoylcholine. |
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Structure | CCCCCCCC\C=C/CCCCCCCC(=O)OCC[N+](C)(C)C InChI=1S/C23H46NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(25)26-22-21-24(2,3)4/h12-13H,5-11,14-22H2,1-4H3/q+1/b13-12- |
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Synonyms | Value | Source |
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(9Z)-Octadecenoylcholine | ChEBI | Choline (9Z)-octadecenoate | ChEBI | Choline oleate | ChEBI | Choline (9Z)-octadecenoic acid | Generator | Choline oleic acid | Generator | Oleoylcholine | HMDB |
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Chemical Formula | C23H46NO2 |
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Average Molecular Weight | 368.625 |
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Monoisotopic Molecular Weight | 368.352306145 |
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IUPAC Name | trimethyl({2-[(9Z)-octadec-9-enoyloxy]ethyl})azanium |
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Traditional Name | trimethyl({2-[(9Z)-octadec-9-enoyloxy]ethyl})azanium |
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CAS Registry Number | 127165-03-1 |
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SMILES | CCCCCCCC\C=C/CCCCCCCC(=O)OCC[N+](C)(C)C |
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InChI Identifier | InChI=1S/C23H46NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(25)26-22-21-24(2,3)4/h12-13H,5-11,14-22H2,1-4H3/q+1/b13-12- |
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InChI Key | PVXGXBXEHLTWOE-SEYXRHQNSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as acyl cholines. These are acylated derivatives of choline. Choline or 2-Hydroxy-N,N,N-trimethylethanaminium is a quaternary ammonium salt with the chemical formula (CH3)3N+(CH2)2OH. |
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Kingdom | Organic compounds |
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Super Class | Organic nitrogen compounds |
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Class | Organonitrogen compounds |
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Sub Class | Quaternary ammonium salts |
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Direct Parent | Acyl cholines |
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Alternative Parents | |
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Substituents | - Acyl choline
- Fatty acid ester
- Fatty acyl
- Tetraalkylammonium salt
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Amine
- Organic cation
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Not Available | 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 SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M+H]+ | 200.407 | 30932474 | DeepCCS | [M-H]- | 197.857 | 30932474 | DeepCCS | [M-2H]- | 231.163 | 30932474 | DeepCCS | [M+Na]+ | 207.794 | 30932474 |
Predicted Kovats Retention IndicesUnderivatized |
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General References | - Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]
- Zarei I, Oppel RC, Borresen EC, Brown RJ, Ryan EP: Modulation of plasma and urine metabolome in colorectal cancer survivors consuming rice bran. Integr Food Nutr Metab. 2019 May;6(3). doi: 10.15761/IFNM.1000252. Epub 2019 Apr 5. [PubMed:31396400 ]
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