Structure Database (LMSD)
Common Name
11-dehydro-TXB2
Systematic Name
9S,15S-dihydroxy-11-oxo-thromboxa-5Z,13E-dien-1-oic acid
Synonyms
- 11-dehydro-Thromboxane B2
LM ID
LMFA03030004
Formula
Exact Mass
Calculate m/z
368.21989
Sum Composition
Status
Active
3D model of 11-dehydro-TXB2
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
KJYIVXDPWBUJBQ-UHHGALCXSA-N
InChi (Click to copy)
InChI=1S/C20H32O6/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/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+/m0/s1
SMILES (Click to copy)
C1[C@H](O)[C@H](C/C=C\CCCC(=O)O)[C@@H](/C=C/[C@@H](O)CCCCC)OC1=O
References
Calculated Physicochemical Properties
Heavy Atoms
26
Rings
1
Aromatic Rings
0
Rotatable Bonds
12
Van der Waals Molecular Volume
384.38
Topological Polar Surface Area
106.13
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
6
logP
3.84
Molar Refractivity
100.06
Reactions
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Created at
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Updated at
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