Basic information
- CAS
54397-85-2- Standard SMILES
CCCCC[C@H](O)/C=C/[C@H]1OC(O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O- InChIKey
XNRNNGPBEPRNAR-JQBLCGNGSA-N- Molecular formula
- C20H34O6
- Average molar mass
- 370.5 g/mol
- Monoisotopic mass
- 370.2355388
Names & identifiers
- Preferred name
- Thromboxane B2
- IUPAC
- (Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoic acid
- English name
- Thromboxane B2
- Molecular formula
- C20H34O6
- Molecular weight
- 370.48
Names & synonyms
thromboxane B254397-85-2TXB2DTXSID60903947(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoic acidV94M3R26ZVCHEBI:287289S,11,15S-trihydroxy-thromboxa-5Z,13E-dien-1-oic acid(5Z,13E,15S)-9alpha,11,15-trihydroxythromboxa-5,13-dien-1-oic acidThromboxa-5,13-dien-1-oic acid, 9,11,15-trihydroxy-, (5Z,9alpha,13E,15S)-B2, Thromboxane5-Heptenoic acid, 7-(tetrahydro-4,6-dihydroxy-2-(3-hydroxy-1-octenyl)-2H-pyran-3-yl)-, (2R-(2alpha(1E,3S*),3beta(Z),4beta,6alpha))-
Show more names
Thromboxane B2 EIATXB2 (Thromboxane B2)Thromboxane B2 (Standard)Thromboxane B2 MaxSpecStandardThromboxane B2 Lipid Maps MS Standard9ALPHA,11,15S-TRIHYDROXYTHROMBA-5Z,13E-DIEN-1-OIC ACID(5Z,13E,15S)-9α,11,15-Trihydroxythromboxa-5,13-dien-1-oic acid(5Z,9α,13E,15S)9,11,15-TrihydroxythroMboxa-5,13-dien-1-oic Acid
(Z)-7-((2R,3S,4S)-4,6-dihydroxy-2-((E,3S)-3-hydroxyoct-1-enyl)oxan-3-yl)hept-5-enoic acidRefChem:189795DTXCID901331895(Z)-7-((2R,3S,4S)-4,6-dihydroxy-2-((S,E)-3-hydroxyoct-1-en-1-yl)tetrahydro-2H-pyran-3-yl)hept-5-enoic acid63783-09-5UNII-V94M3R26ZVXNRNNGPBEPRNAR-JQBLCGNGSA-NPG Thromboxane B2
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 107 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 12
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 448
Experimental & physicochemical properties
Physical DescriptionSolid
Collision Cross Section
192.0 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Calculation: Single Field; Dataset: Oxylipins]
202.08 Ų [M+Na]+ [CCS Type: DT; Method: stepped-field]；194.44 Ų [M-H]- [CCS Type: DT; Method: stepped-field]
Physicochemical properties
- Melting point
- 95 · 95-96°
- alpha
- 25 · D25 +57.4° (c = 0.26 in ethyl acetate)
- storage temp.
- 20 °C · −20°C
- solubility
- Chloroform (Slightly, Heated)
- form
- Solid
- color
- White to Off-White
- Merck
- 13 · 13,9466
- FDA UNII
- 94 M3R26ZV · V94M3R26ZV
- Symbol(GHS)
- 8 · GHS08
- Signal word
- Warning
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H361 (100%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]
P203, P280, P318, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesRepr. 2 (100%)
Safety data
- F
- 8-10-21
- wgk
- 3
- risk_code
- 63-52/53-34-32-23/24/25-5
- Signal word
- Warning
- Symbol(GHS)
- GHS08
- hazard_code
- Xn,T
- safety_code
- 22-36-45-36/37/39-26
- Hazard statements
- H361
- Precautionary statements
- P201-P202-P281-P308+P313-P405-P501
Chemistry & industry
Pharmacology
Tissue LocationsAdipose Tissue；Bladder；Epidermis；Lung；Neuron；Pancreas；Placenta；Platelet；Prostate；Skeletal Muscle；Spleen；Testis
Cellular LocationsExtracellular；Membrane
Metabolite Pathways
Acetaminophen Action Pathway；Acetylsalicylic Acid Action Pathway；Antipyrine Action Pathway；Antrafenine Action Pathway；Arachidonic Acid Metabolism；Bromfenac Action Pathway；Carprofen Action Pathway；Celecoxib Action Pathway；Diclofenac Action Pathway；Diflunisal Action Pathway；Total 41 pathways, visit the HMDB page for details
Applications
UsesAn inactive metabolite/product of Thromboxane A2 (TBXA2): a compound involved in platelet activation and aggregation in case of a wound. Urinary analysis of TXB2 accurately reflects intrarenal TXA2 synthesis while measurement of 11-dehydro TBX2 (D230555) and 2,3-dinor thromboxane metabolites gives the best estimate of systemic TXA2 secretion.
UsesTXB2 is a stable, biologically inert metabolite formed from the non-enzymatic hydrolysis of TXA2, which has a half-life of about 30 seconds. Urinary analysis of TXB2 accurately reflects intrarenal TXA2 synthesis, while measurement of 11-dehydro and 2,3-dinor thromboxane metabolites gives the best estimate of systemic TXA2 secretion.
Suppliers39 total
陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
成都超九八生物科技有限公司
Related reactions
3 records
Compound notes
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