Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:13:46 UTC |
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Update date | 2018-05-29 01:37:13 UTC |
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Primary ID | FDB018519 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Methyl apo-6'-lycopenate |
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Description | Methyl (7Z,9Z,9'Z)-6'-apo-y-caroten-6'-oate, also known as methyl 6'-apo-9'z-lycopen-6'-Oate, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on Methyl (7Z,9Z,9'Z)-6'-apo-y-caroten-6'-oate. |
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CAS Number | 22255-21-6 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C33H44O2 |
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IUPAC name | methyl (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-4,8,13,17,21,25-hexamethylhexacosa-2,4,6,8,10,12,14,16,18,20,24-undecaenoate |
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InChI Identifier | InChI=1S/C33H44O2/c1-27(2)15-11-18-30(5)21-13-23-31(6)22-12-19-28(3)16-9-10-17-29(4)20-14-24-32(7)25-26-33(34)35-8/h9-10,12-17,19-26H,11,18H2,1-8H3/b10-9+,19-12+,20-14+,23-13+,26-25+,28-16+,29-17+,30-21+,31-22+,32-24+ |
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InChI Key | SLFLEAITCHGGJK-VCZKBJCCSA-N |
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Isomeric SMILES | COC(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCC=C(C)C |
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Average Molecular Weight | 472.7013 |
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Monoisotopic Molecular Weight | 472.334130652 |
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Classification |
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Description | Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six 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 | Triterpenoids |
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Direct Parent | Triterpenoids |
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Alternative Parents | |
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Substituents | - Triterpenoid
- Fatty acid ester
- Fatty acyl
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Methyl ester
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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Ontology | No ontology term |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | Methyl 6'-apo-9'Z-lycopen-6'-oate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0a4i-3101900000-4f4598327f4525ece35f | Spectrum | Predicted GC-MS | Methyl 6'-apo-9'Z-lycopen-6'-oate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-006y-0213900000-40378f2a40df95c6514a | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000t-0749200000-1a562a489d05915d1003 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0f6t-3229200000-f9007fc06a1983a5d42e | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0000900000-b95948f09b053455c2dc | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00dr-1000900000-c85355b900795fffd818 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a6u-6111900000-c67a8e0ce7f6d1274e24 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0124900000-ee0e535c60eee8264643 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-05g0-4139800000-41198e0a2d0691fadd0c | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0c0r-1009100000-e1aca8eae66ebeb21404 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0fe3-1107900000-c5221ad4cf9c5fdfd150 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03dr-1109200000-ccaf03546ac7da834a45 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01po-9755200000-2de1d222e04da0212a76 | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | Not Available |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | Not Available |
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CRC / DFC (Dictionary of Food Compounds) ID | LLH87-B:LLH88-C |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | C00023106 |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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