Bovine Metabolome Database: Showing metabocard for Thromboxane B2 (BMDB0003252)

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Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-09-30 23:03:20 UTC

Update Date

2020-05-11 20:56:09 UTC

BMDB ID

BMDB0003252

Secondary Accession Numbers

BMDB03252

Metabolite Identification

Common Name

Thromboxane B2

Description

Thromboxane B2, also known as TXB2 or b2, thromboxane, 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 B2 is considered to be an eicosanoid lipid molecule. Thromboxane B2 is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
TXB2	ChEBI
b2, Thromboxane	HMDB

Chemical Formula

C₂₀H₃₄O₆

Average Molecular Weight

370.4804

Monoisotopic Molecular Weight

370.23553882

IUPAC Name

(5Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]oxan-3-yl]hept-5-enoic acid

Traditional Name

thromboxane B2

CAS Registry Number

54397-85-2

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/C20H34O6/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/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1

InChI Key

XNRNNGPBEPRNAR-JQBLCGNGSA-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.

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
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 Framework

Aliphatic heteromonocyclic compounds

External Descriptors

thromboxanes B (CHEBI:28728 )
Thromboxanes (LMFA03030002 )

Ontology

Status

Expected but not Quantified

Origin

Endogenous

Exogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Cell membrane
Cytoplasm
Membrane

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.18	ALOGPS
logP	2.92	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	4.27	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	101.18 m³·mol⁻¹	ChemAxon
Polarizability	42.26 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f6y-8898000000-de2ae12c86f74eb4a1f3	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positive	splash10-00kf-4500079000-16f7d857bfedfb2b9ef2	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QIT , negative	splash10-014i-0911000000-8bc209cb114bb1917b0d	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QIT , negative	splash10-016r-0910000000-7e2600e44fee0ea8636e	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QIT , negative	splash10-014i-0910000000-071d732845973c921ada	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QIT , negative	splash10-014i-0920000000-457ff2b2fc3e77dae9c6	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QIT , negative	splash10-016r-0900000000-949c205efe6ebe79cc8f	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QIT , negative	splash10-014i-0900000000-58c0038e67eb610af9dc	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QIT , negative	splash10-014i-0900000000-78022e9724d72fe03fc6	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QIT , negative	splash10-014i-2900000000-6141a0015f32b8b88e41	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QIT , negative	splash10-0690-0900000000-3fc1a2ec184afc048db2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0f79-0239000000-9a9e5b4d919679eec445	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f79-2149000000-4330663714a6c7a5c3c1	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-06du-9210000000-96175166f5a2af4d2062	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-016s-0069000000-42550c760b9ebada3323	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-11os-3598000000-e17f85b6dd865184b89f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9541000000-f13713eefad69561b2d8	View in MoNA

Biological Properties

Cellular Locations

Cell membrane
Cytoplasm
Membrane

Biospecimen Locations

Adipose Tissue
Bladder
Epidermis
Lung
Neuron
Pancreas
Placenta
Platelet
Prostate Tissue
Skeletal Muscle
Spleen
Testis

Pathways

Name	SMPDB/Pathwhiz	KEGG
Arachidonic Acid Metabolism		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Adipose Tissue	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	details
Bladder	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	details
Epidermis	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	details
Lung	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	details
Neuron	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	details
Pancreas	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	details
Placenta	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	details
Platelet	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	details
Prostate Tissue	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	details
Skeletal Muscle	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	details
Spleen	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	details
Testis	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	details