Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2012-09-11 17:48:29 UTC |
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Update Date | 2022-03-07 02:53:16 UTC |
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HMDB ID | HMDB0032208 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Citronellyl anthranilate |
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Description | Citronellyl anthranilate belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. Based on a literature review a small amount of articles have been published on Citronellyl anthranilate. |
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Structure | CC(CCOC(=O)C1=CC=CC=C1N)CCC=C(C)C InChI=1S/C17H25NO2/c1-13(2)7-6-8-14(3)11-12-20-17(19)15-9-4-5-10-16(15)18/h4-5,7,9-10,14H,6,8,11-12,18H2,1-3H3 |
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Synonyms | Value | Source |
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Citronellyl anthranilic acid | Generator | 2-Aminobenzoate | HMDB | 3,7-Dimethyloct-6-enyl 2-aminobenzoate | HMDB | 6-Octen-1-ol, 3,7-dimethyl-, 1-(2-aminobenzoate) | HMDB | 6-Octen-1-ol, 3,7-dimethyl-, 2-aminobenzoate | HMDB | O-Aminobenzoic acid | HMDB | 3,7-Dimethyloct-6-en-1-yl 2-aminobenzoic acid | Generator |
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Chemical Formula | C17H25NO2 |
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Average Molecular Weight | 275.3859 |
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Monoisotopic Molecular Weight | 275.188529049 |
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IUPAC Name | 3,7-dimethyloct-6-en-1-yl 2-aminobenzoate |
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Traditional Name | 3,7-dimethyloct-6-en-1-yl 2-aminobenzoate |
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CAS Registry Number | 68555-57-7 |
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SMILES | CC(CCOC(=O)C1=CC=CC=C1N)CCC=C(C)C |
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InChI Identifier | InChI=1S/C17H25NO2/c1-13(2)7-6-8-14(3)11-12-20-17(19)15-9-4-5-10-16(15)18/h4-5,7,9-10,14H,6,8,11-12,18H2,1-3H3 |
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InChI Key | LSJVFMHIFWWGDY-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. |
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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 | Aromatic monoterpenoids |
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Alternative Parents | |
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Substituents | - Aminobenzoic acid or derivatives
- Aromatic monoterpenoid
- Benzoate ester
- Monocyclic monoterpenoid
- Benzoic acid or derivatives
- Aniline or substituted anilines
- Benzoyl
- Benzenoid
- Monocyclic benzene moiety
- Vinylogous amide
- Amino acid or derivatives
- Carboxylic acid ester
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Hydrocarbon derivative
- Organic oxide
- Organonitrogen compound
- Organopnictogen compound
- Amine
- Organooxygen compound
- Organic oxygen compound
- Organic nitrogen compound
- Primary amine
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | |
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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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Citronellyl anthranilate,1TMS,isomer #1 | CC(C)=CCCC(C)CCOC(=O)C1=CC=CC=C1N[Si](C)(C)C | 2311.7 | Semi standard non polar | 33892256 | Citronellyl anthranilate,1TMS,isomer #1 | CC(C)=CCCC(C)CCOC(=O)C1=CC=CC=C1N[Si](C)(C)C | 2266.6 | Standard non polar | 33892256 | Citronellyl anthranilate,2TMS,isomer #1 | CC(C)=CCCC(C)CCOC(=O)C1=CC=CC=C1N([Si](C)(C)C)[Si](C)(C)C | 2250.9 | Semi standard non polar | 33892256 | Citronellyl anthranilate,2TMS,isomer #1 | CC(C)=CCCC(C)CCOC(=O)C1=CC=CC=C1N([Si](C)(C)C)[Si](C)(C)C | 2254.9 | Standard non polar | 33892256 | Citronellyl anthranilate,1TBDMS,isomer #1 | CC(C)=CCCC(C)CCOC(=O)C1=CC=CC=C1N[Si](C)(C)C(C)(C)C | 2493.3 | Semi standard non polar | 33892256 | Citronellyl anthranilate,1TBDMS,isomer #1 | CC(C)=CCCC(C)CCOC(=O)C1=CC=CC=C1N[Si](C)(C)C(C)(C)C | 2468.8 | Standard non polar | 33892256 | Citronellyl anthranilate,2TBDMS,isomer #1 | CC(C)=CCCC(C)CCOC(=O)C1=CC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2661.7 | Semi standard non polar | 33892256 | Citronellyl anthranilate,2TBDMS,isomer #1 | CC(C)=CCCC(C)CCOC(=O)C1=CC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2640.0 | 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 - Citronellyl anthranilate GC-MS (Non-derivatized) - 70eV, Positive | splash10-00di-4900000000-e33b66f36c4c3a5ad1b9 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Citronellyl anthranilate 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 - Citronellyl anthranilate 10V, Positive-QTOF | splash10-056r-0490000000-441d0ef74bf986ae4edf | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Citronellyl anthranilate 20V, Positive-QTOF | splash10-05g0-5920000000-89c5a4927181868e4337 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Citronellyl anthranilate 40V, Positive-QTOF | splash10-0q29-9300000000-2d4d820c7133e8bdf656 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Citronellyl anthranilate 10V, Negative-QTOF | splash10-00di-2490000000-b894d45998fbd7509f8e | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Citronellyl anthranilate 20V, Negative-QTOF | splash10-000f-7920000000-8d8c356b5d5cb87786df | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Citronellyl anthranilate 40V, Negative-QTOF | splash10-0006-9400000000-998936f8493c00df96f9 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Citronellyl anthranilate 10V, Negative-QTOF | splash10-00di-0090000000-eea24882311fb034a161 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Citronellyl anthranilate 20V, Negative-QTOF | splash10-0006-9310000000-8081f343081f304b9ef3 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Citronellyl anthranilate 40V, Negative-QTOF | splash10-0006-9000000000-cda295e2422a06c522fb | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Citronellyl anthranilate 10V, Positive-QTOF | splash10-00fr-2940000000-0c7a751677e5245efaf0 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Citronellyl anthranilate 20V, Positive-QTOF | splash10-00e9-8910000000-dea508961b7816e7b46a | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Citronellyl anthranilate 40V, Positive-QTOF | splash10-00ec-9500000000-ad776ace980b2f1eded2 | 2021-09-24 | Wishart Lab | View Spectrum |
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Disease References | Colorectal cancer |
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- Sinha R, Ahn J, Sampson JN, Shi J, Yu G, Xiong X, Hayes RB, Goedert JJ: Fecal Microbiota, Fecal Metabolome, and Colorectal Cancer Interrelations. PLoS One. 2016 Mar 25;11(3):e0152126. doi: 10.1371/journal.pone.0152126. eCollection 2016. [PubMed:27015276 ]
- Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]
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