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11-Dehydro thromboxane B3

CAT: 0804-HY-124353Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-124353Size:1 Each
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Description
11-Dehydro thromboxane B3 (11-Dehydro-TXB3) is a urinary metabolite of Thromboxane A3 (TXA3) [1].
CAS Number
129228-55-3
Product Name Alternative
11-Dehydro-TXB3
UNSPSC
12352005
Hazard Statement
H302-H315-H319-H335
Target
Endogenous Metabolite
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
Metabolism-protein/nucleotide metabolism
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/11-dehydro-thromboxane-b3.html
Solubility
10 mM in DMSO
Smiles
O[C@@H]1[C@@H]([C@H](OC(C1)=O)/C=C/[C@H](C/C=C\CC)O)C/C=C\CCCC(O)=O
Molecular Formula
C20H30O6
Molecular Weight
366.45
Precautions
P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501
References & Citations
[1]M Ishibashi, et al. Identification of 11-dehydrothromboxane B3 in human urine after administration of eicosapentaenoic acid. Biomed Environ Mass Spectrom. 1990 Jun;19 (6) :387-9.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

11-Dehydrothromboxane B3

RN given refers to (5Z,9alpha,13E,15S,17Z)-isomer; structure in first source

CAS Number129228-55-3
PubChem CID6438607
IUPAC Name(Z)-7-[(2R,3S,4S)-4-hydroxy-2-[(1E,5Z)-3-hydroxyocta-1,5-dienyl]-6-oxooxan-3-yl]hept-5-enoic acid
Molecular FormulaC20H30O6
Molecular Weight366.4
XLogP2
Topological Polar Surface Area104
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count11
Heavy Atom Count26
Formal Charge0
Complexity522
SMILES
CC/C=C\CC(/C=C/[C@@H]1[C@H]([C@H](CC(=O)O1)O)C/C=C\CCCC(=O)O)O
InChI
InChI=1S/C20H30O6/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/h3-4,6-7,12-13,15-18,21-22H,2,5,8-11,14H2,1H3,(H,23,24)/b6-3-,7-4-,13-12+/t15?,16-,17-,18+/m0/s1
InChIKey
OAHMLWQISGEXBB-RLPQVOTCSA-N
Chemical Structure
2D Structure
2D structure of 11-Dehydrothromboxane B3
CAS: 129228-55-3
CID: 6438607
Formula: C20H30O6
MW: 366.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight366.4
XLogP32
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count11
Exact Mass366.20423867
Monoisotopic Mass366.20423867
Topological Polar Surface Area104 Ų
Heavy Atom Count26
Formal Charge0
Complexity522
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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