Record Information |
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Version | 1.0 |
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Creation date | 2019-10-23 03:33:44 UTC |
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Update date | 2020-04-06 23:43:45 UTC |
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Primary ID | FDB097090 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | CL(18:3(9Z,12Z,15Z)/20:1(13Z)/20:1(13Z)/22:1(13Z)) |
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Description | Not Available |
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CAS Number | Not Available |
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Structure | |
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Synonyms | Synonym | Source |
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Not Available | Not Available |
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Predicted Properties | |
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Chemical Formula | C89H162O17P2 |
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IUPAC name | [3-({[(2R)-2-[(13Z)-docos-13-enoyloxy]-3-[(13Z)-icos-13-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy][(2R)-2-[(13Z)-icos-13-enoyloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy]phosphinic acid |
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InChI Identifier | InChI=1S/C89H162O17P2/c1-5-9-13-17-21-25-29-33-37-40-41-44-48-52-56-60-64-68-72-76-89(94)106-85(80-100-87(92)74-70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)82-104-108(97,98)102-78-83(90)77-101-107(95,96)103-81-84(79-99-86(91)73-69-65-61-57-53-49-45-36-32-28-24-20-16-12-8-4)105-88(93)75-71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3/h12,16,24,26-28,30-31,33,36-37,45,83-85,90H,5-11,13-15,17-23,25,29,32,34-35,38-44,46-82H2,1-4H3,(H,95,96)(H,97,98)/b16-12-,28-24-,30-26-,31-27-,37-33-,45-36-/t83-,84+,85+/m0/s1 |
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InChI Key | BUQMXAYCCOLHEM-HTMQPQBGSA-N |
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Isomeric SMILES | [H]C(O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCC\C=C/CCCCCC |
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Average Molecular Weight | 1566.206 |
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Monoisotopic Molecular Weight | 1565.128727752 |
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Classification |
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Classification | Not classified |
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Ontology |
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Ontology | No ontology term |
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Physico-Chemical Properties - Experimental |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | Not Available | |
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Melting Point | Not Available | |
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Boiling Point | Not Available | |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Not Available |
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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 | Not Available | 2020-06-30 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | Not Available | 2020-06-30 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | Not Available | 2020-06-30 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | Not Available | 2020-06-30 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | Not Available | 2020-06-30 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | Not Available | 2020-06-30 | 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 | Not Available |
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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 | Not Available |
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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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Food | Content Range | Average | Reference |
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Food | | | Reference |
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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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