Showing metabocard for Thromboxane B3 (BMDB0005099)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:15:27 UTC
Update Date2020-04-22 15:15:22 UTC
BMDB IDBMDB0005099
Secondary Accession Numbers
  • BMDB05099
Metabolite Identification
Common NameThromboxane B3
DescriptionThromboxane B3 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, thromboxane B3 is considered to be an eicosanoid. Based on a literature review very few articles have been published on Thromboxane B3.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
(5Z,9a,13E,15S,17Z)-9,11,15-Trihydroxy-thromboxa-5,13,17-trien-1-OateHMDB
(5Z,9a,13E,15S,17Z)-9,11,15-Trihydroxy-thromboxa-5,13,17-trien-1-Oic acidHMDB
9S,11,15S-Trihydroxy-thromboxa-5Z,13E,17Z-trien-1-OateHMDB
9S,11,15S-Trihydroxy-thromboxa-5Z,13E,17Z-trien-1-Oic acidHMDB
TXB3HMDB, MeSH
[2R(1E,3S,5Z),3S(Z),4S]-[Partial]-7-[tetrahydro-4,6-dihydroxy-2-(3-hydroxy-1,5-octadienyl)-2H-pyran-3-yl]-5-heptenoateHMDB
[2R(1E,3S,5Z),3S(Z),4S]-[Partial]-7-[tetrahydro-4,6-dihydroxy-2-(3-hydroxy-1,5-octadienyl)-2H-pyran-3-yl]-5-heptenoic acidHMDB
Chemical FormulaC20H32O6
Average Molecular Weight368.4645
Monoisotopic Molecular Weight368.219888756
IUPAC Name(5E)-7-{4,6-dihydroxy-2-[(1E,5E)-3-hydroxyocta-1,5-dien-1-yl]oxan-3-yl}hept-5-enoic acid
Traditional Namethromboxane B3
CAS Registry Number71953-80-5
SMILES
CC\C=C\CC(O)\C=C\C1OC(O)CC(O)C1C\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/h3-4,6-7,12-13,15-18,20-22,25H,2,5,8-11,14H2,1H3,(H,23,24)/b6-3+,7-4+,13-12+
InChI KeyOYPPJMLKAYYWHH-OHVJZDGFSA-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
  • Heterocyclic fatty acid
  • Hydroxy fatty acid
  • Fatty acid
  • Oxane
  • Unsaturated fatty acid
  • Hemiacetal
  • Secondary alcohol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Organic oxide
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Alcohol
  • Organooxygen compound
  • 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
LogP1.23Not Available
Predicted Properties
PropertyValueSource
logP3.11ALOGPS
logP2.56ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)4.27ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area107.22 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity102.3 m³·mol⁻¹ChemAxon
Polarizability41.94 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f6x-9667000000-f4ce2aa3c5ab9901d9baView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positivesplash10-0006-4300089000-51bd4164d954c93c28e4View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0uei-0239000000-d3055e5b46f3ead5d5eaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0pc0-2149000000-3a365f4768659805dca5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014r-9210000000-6b4c19a67971e21744afView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-016v-0059000000-f381f931b44061fd5515View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-2579000000-1c860ae580e6e8ed5349View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4m-9551000000-d08a5187728b44f9f928View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0009000000-5a2cdf7255286b655e61View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-066s-1069000000-69f11b87e1bf34bbe824View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0007-7390000000-b258f7d4798fa158b519View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ue9-0019000000-9a935972b1a88c20ecaaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-053u-9313000000-663c96f23d66b2d8a26dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0api-9410000000-464dcb232bc3855b4826View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Cytoplasm
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0005099
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023630
KNApSAcK IDNot Available
Chemspider ID4943166
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6438711
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available