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
Curated
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
Biological Context
11-dehydro Thromboxane B3 (11-dehydro TXB3) is a urinary metabolite of TXA3 in humans with enhanced dietary intake of EPA.1
This information has been provided by Cayman Chemical
References
1. Ishibashi, M., Ohyama, Y., Mizugaki, M., et al. Identification of 11-dehydrothromboxane B3 in human urine after administration of eicosapentaenoic acid. Biomed. Environ. Mass Spectrom. 19(6), 387-389 (1990).
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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Updated at
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