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11-dehydro Thromboxane B3

CAT: 0931-T84570-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T84570-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
129228-55-3
Target
Others, Endogenous Metabolite
Related Pathways
Others, Metabolism
Bioactivity
11-Dehydro Thromboxane B3 (11-dehydro TXB3) serves as a urinary metabolite of TXA3 in humans following an increased dietary intake of EPA.
Smiles
C(/C=C\CCCC(O)=O)[C@@H]1[C@@H](/C=C/[C@H](C/C=C\CC)O)OC(=O)C[C@@H]1O
Molecular Formula
C20H30O6
Molecular Weight
366.5
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

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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Alternative Products

CatalogName
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D23055511-Dehydro Thromboxane B2 (85%)
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