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Record Information
Version1.0
Creation Date2016-09-30 23:08:47 UTC
Update Date2020-05-11 20:45:40 UTC
BMDB IDBMDB0004242
Secondary Accession Numbers
  • BMDB04242
Metabolite Identification
Common Name11-Dehydro-thromboxane B2
Description11-Dehydro-thromboxane B2, also known as 11-dehydro-TXB2, 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. Thus, 11-dehydro-thromboxane B2 is considered to be an eicosanoid lipid molecule. 11-Dehydro-thromboxane B2 is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Thumb
Synonyms
ValueSource
11-Dehydrothromboxane b2HMDB
11-Keto-thromboxane b2HMDB
11-Dehydro-TXB2HMDB
11-Dehydro-thromboxaneHMDB
11-DehydrothromboxaneHMDB
11-DehydroTXB2HMDB
11-Keto-thromboxaneHMDB
Chemical FormulaC20H32O6
Average Molecular Weight368.4645
Monoisotopic Molecular Weight368.219888756
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
Traditional 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
CAS Registry Number67910-12-7
SMILES
CCCCC[C@H](O)\C=C\[C@H]1OC(=O)C[C@H](O)[C@@H]1C\C=C\CCCC(O)=O
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 KeyKJYIVXDPWBUJBQ-SOGWKEBJSA-N
Chemical Taxonomy
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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassEicosanoids
Direct ParentThromboxanes
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 FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Cytoplasm
  • Membrane
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4ALOGPS
logP2.92ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)4.27ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area104.06 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity100.21 m³·mol⁻¹ChemAxon
Polarizability41.7 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f6x-8694000000-b3e1575c156ad43560a4View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-01b9-3503590000-33e79e5366d8cf9dd7ddView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ue9-0029000000-14e5a0b6b8a0ad2b4202View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0kh9-3179000000-f322c721c2db5ce99c1cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0l0m-9040000000-cd3172ac0337835ae861View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00kb-0069000000-46a20251644a343285c0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05bb-2197000000-44ea48cdcb64f0e36817View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9342000000-b6b00743b4251325d4d1View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Cytoplasm
  • Membrane
Biospecimen Locations
  • Platelet
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
PlateletExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
details
Abnormal Concentrations
Not Available
HMDB IDHMDB0004242
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023347
KNApSAcK IDNot Available
Chemspider ID30776537
KEGG Compound IDC05964
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID7037
PubChem Compound53477781
PDB IDNot Available
ChEBI ID28667
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available