Structure Database (LMSD)
Common Name
11-dehydro-TXB3
Systematic Name
9S,15S-dihydroxy-11-oxo-thromboxa-5Z,13E,17Z-trienoic acid
Synonyms
- 11-dehydro-Thromboxane B3
LM ID
LMFA03030009
Formula
Exact Mass
Calculate m/z
366.20424
Sum Composition
Status
Active
3D model of 11-dehydro-TXB3
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
String Representations
InChiKey (Click to copy)
OAHMLWQISGEXBB-XMEKLSCHSA-N
InChi (Click to copy)
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
SMILES (Click to copy)
C(CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)C/C=C\CC)OC(=O)C[C@@H]1O)(=O)O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
26
Rings
1
Aromatic Rings
0
Rotatable Bonds
11
Van der Waals Molecular Volume
381.74
Topological Polar Surface Area
106.13
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
6
logP
3.61
Molar Refractivity
99.97
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Created at
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Updated at
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