Record Information |
---|
Version | 1.0 |
---|
Creation date | 2011-09-21 00:28:27 UTC |
---|
Update date | 2015-07-21 06:57:39 UTC |
---|
Primary ID | FDB023347 |
---|
Secondary Accession Numbers | Not Available |
---|
Chemical Information |
---|
FooDB Name | 11-Dehydro-thromboxane B2 |
---|
Description | 11-Dehydro-thromboxane B2, a stable thromboxane metabolite, is a full agonist of chemoattractant receptor-homologous molecule expressed on TH2 cells (CRTH2) in human eosinophils and basophils. Given its production in the allergic lung, antagonism of the 11-dehydro- thromboxane B2/CRTH2axis may be of therapeutic relevance. (PMID 14668348)
Thromboxanes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways. [HMDB] |
---|
CAS Number | 67910-12-7 |
---|
Structure | |
---|
Synonyms | Synonym | Source |
---|
11-dehydro-Thromboxane | HMDB | 11-dehydro-TXB2 | HMDB, MeSH | 11-Dehydrothromboxane | HMDB | 11-Dehydrothromboxane b2 | HMDB, MeSH | 11-DehydroTXB2 | HMDB | 11-keto-Thromboxane | HMDB | 11-keto-Thromboxane b2 | MeSH, HMDB | 11-dehydro-thromboxane | hmdb | 11-dehydro-Txb2 | HMDB | 11-dehydrothromboxane | hmdb | 11-dehydrothromboxane B2 | hmdb | 11-dehydroTXB2 | hmdb | 11-keto-thromboxane | hmdb |
|
---|
Predicted Properties | |
---|
Chemical Formula | C20H32O6 |
---|
IUPAC name | (5E)-7-[(2R,3S,4S)-4-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-6-oxooxan-3-yl]hept-5-enoic acid |
---|
InChI Identifier | InChI=1S/C20H32O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4+,13-12+/t15-,16-,17-,18+/m0/s1 |
---|
InChI Key | KJYIVXDPWBUJBQ-SOGWKEBJSA-N |
---|
Isomeric SMILES | CCCCC[C@H](O)\C=C\[C@H]1OC(=O)C[C@H](O)[C@@H]1C\C=C\CCCC(O)=O |
---|
Average Molecular Weight | 368.4645 |
---|
Monoisotopic Molecular Weight | 368.219888756 |
---|
Classification |
---|
Description | Belongs to the class of organic compounds known as thromboxanes. These are eicosanoids structurally characterized by the presence of a 6-member ether containing ring. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Fatty Acyls |
---|
Sub Class | Eicosanoids |
---|
Direct Parent | Thromboxanes |
---|
Alternative Parents | |
---|
Substituents | - Thromboxane
- Long-chain fatty acid
- Delta valerolactone
- Heterocyclic fatty acid
- Hydroxy fatty acid
- Delta_valerolactone
- Unsaturated fatty acid
- Oxane
- Fatty acid
- Dicarboxylic acid or derivatives
- Secondary alcohol
- Lactone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid derivative
- Carboxylic acid
- Hydrocarbon derivative
- Alcohol
- Carbonyl group
- Organic oxygen compound
- Organooxygen compound
- Organic oxide
- Aliphatic heteromonocyclic compound
|
---|
Molecular Framework | Aliphatic heteromonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
|
Physiological effect | Health effect: |
---|
Disposition | Route of exposure: Source: Biological location: |
---|
Process | Naturally occurring process: |
---|
Role | Industrial application: Biological role: |
---|
Physico-Chemical Properties |
---|
Physico-Chemical Properties - Experimental | Property | Value | Reference |
---|
Physical state | Solid | |
---|
Physical Description | Not Available | |
---|
Mass Composition | Not Available | |
---|
Melting Point | Not Available | |
---|
Boiling Point | Not Available | |
---|
Experimental Water Solubility | Not Available | |
---|
Experimental logP | Not Available | |
---|
Experimental pKa | Not Available | |
---|
Isoelectric point | Not Available | |
---|
Charge | Not Available | |
---|
Optical Rotation | Not Available | |
---|
Spectroscopic UV Data | Not Available | |
---|
Density | Not Available | |
---|
Refractive Index | Not Available | |
---|
|
---|
Spectra |
---|
Spectra | |
---|
EI-MS/GC-MS | Type | Description | Splash Key | View |
---|
Predicted GC-MS | 11-Dehydro-thromboxane B2, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0f6x-8694000000-b3e1575c156ad43560a4 | Spectrum | Predicted GC-MS | 11-Dehydro-thromboxane B2, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-01b9-3503590000-33e79e5366d8cf9dd7dd | Spectrum | Predicted GC-MS | 11-Dehydro-thromboxane B2, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 11-Dehydro-thromboxane B2, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
|
---|
MS/MS | Type | Description | Splash Key | View |
---|
Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0ue9-0029000000-14e5a0b6b8a0ad2b4202 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0kh9-3179000000-f322c721c2db5ce99c1c | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0l0m-9040000000-cd3172ac0337835ae861 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00kb-0069000000-46a20251644a343285c0 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-05bb-2197000000-44ea48cdcb64f0e36817 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9342000000-b6b00743b4251325d4d1 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0ue9-0019000000-a730bfd252e796a9a5eb | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-053u-9314000000-50e0714da1dd551fc405 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-067i-9300000000-fdf67ce1738087b8440c | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0009000000-03251a704cebdfe34808 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-066s-1049000000-afb6c183b0f042652b2f | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000l-8692000000-ca867302a7906d2e249f | 2021-09-25 | View Spectrum |
|
---|
NMR | Not Available |
---|
External Links |
---|
ChemSpider ID | 30776537 |
---|
ChEMBL ID | Not Available |
---|
KEGG Compound ID | C05964 |
---|
Pubchem Compound ID | 53477781 |
---|
Pubchem Substance ID | Not Available |
---|
ChEBI ID | 28667 |
---|
Phenol-Explorer ID | Not Available |
---|
DrugBank ID | Not Available |
---|
HMDB ID | HMDB04242 |
---|
CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
---|
EAFUS ID | Not Available |
---|
Dr. Duke ID | Not Available |
---|
BIGG ID | Not Available |
---|
KNApSAcK ID | Not Available |
---|
HET ID | Not Available |
---|
Food Biomarker Ontology | Not Available |
---|
VMH ID | Not Available |
---|
Flavornet ID | Not Available |
---|
GoodScent ID | Not Available |
---|
SuperScent ID | Not Available |
---|
Wikipedia ID | Not Available |
---|
Phenol-Explorer Metabolite ID | Not Available |
---|
Duplicate IDS | Not Available |
---|
Old DFC IDS | Not Available |
---|
Associated Foods |
---|
Food | Content Range | Average | Reference |
---|
Food | | | Reference |
---|
|
Biological Effects and Interactions |
---|
Health Effects / Bioactivities | Not Available |
---|
Enzymes | Not Available |
---|
Pathways | |
---|
Metabolism | Not Available |
---|
Biosynthesis | Not Available |
---|
Organoleptic Properties |
---|
Flavours | Not Available |
---|
Files |
---|
MSDS | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
General Reference | Not Available |
---|
Content Reference | |
---|