| Record Information |
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| Version | 2.0 |
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| Created at | 2022-03-17 21:24:17 UTC |
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| Updated at | 2022-03-17 21:24:17 UTC |
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| NP-MRD ID | NP0050162 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Thunberginol C |
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| Description | TG(14:0/20:2N6/20:4(5Z,8Z,11Z,14Z)), also known as tag(14:0/20:2N6/20:4) Or tracylglycerol(14:0/20:2/20:4), Belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Thunberginol C is found in Hydrangea macrophylla and Hydrangea serrata. TG(14:0/20:2N6/20:4(5Z,8Z,11Z,14Z)) is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | [H][C@](COC(=O)CCCCCCCCCCCCC)(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC InChI=1S/C57H98O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-31-29-27-25-23-20-17-14-11-8-5-2/h16-17,19-20,24-27,30,32,38,41,54H,4-15,18,21-23,28-29,31,33-37,39-40,42-53H2,1-3H3/b19-16-,20-17-,26-24-,27-25-,32-30-,41-38-/t54-/m0/s1 |
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| Synonyms | | Value | Source |
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| 1-Myristoyl-2-eicosadienoyl-3-arachidonoyl-glycerol | HMDB | | 1-Tetradecanoyl-2-(11Z,14Z-eicosadienoyl)-3-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-glycerol | HMDB | | TAG(14:0/20:2/20:4) | HMDB | | TAG(14:0/20:2n6/20:4) | HMDB | | TAG(14:0/20:2W6/20:4) | HMDB | | TAG(54:6) | HMDB | | TG(14:0/20:2/20:4) | HMDB | | TG(14:0/20:2n6/20:4) | HMDB | | TG(14:0/20:2W6/20:4) | HMDB | | TG(54:6) | HMDB | | Tracylglycerol(14:0/20:2/20:4) | HMDB | | Tracylglycerol(14:0/20:2n6/20:4) | HMDB | | Tracylglycerol(14:0/20:2W6/20:4) | HMDB | | Tracylglycerol(54:6) | HMDB | | Triacylglycerol | HMDB | | Triglyceride | HMDB | | TG(14:0/20:2n6/20:4n6) | HMDB | | TG(14:0/20:2W6/20:4W6) | HMDB | | Tag(14:0/20:2(11Z,14Z)/20:4(5Z,8Z,11Z,14Z)) | HMDB | | Tag(14:0/20:2n6/20:4n6) | HMDB | | Tag(14:0/20:2W6/20:4W6) | HMDB | | Triacylglycerol(14:0/20:2(11Z,14Z)/20:4(5Z,8Z,11Z,14Z)) | HMDB | | Triacylglycerol(14:0/20:2/20:4) | HMDB | | Triacylglycerol(14:0/20:2n6/20:4n6) | HMDB | | Triacylglycerol(14:0/20:2W6/20:4W6) | HMDB | | Triacylglycerol(54:6) | HMDB | | TG(14:0/20:2(11Z,14Z)/20:4(5Z,8Z,11Z,14Z)) | HMDB | | TG(14:0/20:2n6/20:4(5Z,8Z,11Z,14Z)) | Lipid Annotator |
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| Chemical Formula | C57H98O6 |
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| Average Mass | 879.4050 Da |
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| Monoisotopic Mass | 878.73634 Da |
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| IUPAC Name | (2S)-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]-3-(tetradecanoyloxy)propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate |
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| Traditional Name | (2S)-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]-3-(tetradecanoyloxy)propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate |
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| CAS Registry Number | Not Available |
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| SMILES | [H][C@](COC(=O)CCCCCCCCCCCCC)(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC |
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| InChI Identifier | InChI=1S/C57H98O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-31-29-27-25-23-20-17-14-11-8-5-2/h16-17,19-20,24-27,30,32,38,41,54H,4-15,18,21-23,28-29,31,33-37,39-40,42-53H2,1-3H3/b19-16-,20-17-,26-24-,27-25-,32-30-,41-38-/t54-/m0/s1 |
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| InChI Key | YFFIQOSQQILEOJ-AYUJWHRRSA-N |
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| Experimental Spectra |
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| Not Available | | Predicted Spectra |
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| Not Available | | Chemical Shift Submissions |
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| Not Available | | Species |
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| Species of Origin | |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Glycerolipids |
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| Sub Class | Triradylcglycerols |
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| Direct Parent | Triacylglycerols |
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| Alternative Parents | |
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| Substituents | - Triacyl-sn-glycerol
- Tricarboxylic acid or derivatives
- Fatty acid ester
- Fatty acyl
- Carboxylic acid ester
- 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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| Physical Properties |
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| State | Not Available |
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| Experimental 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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| Predicted Properties | |
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