Structure Database (LMSD)
Common Name
2,3-Dinor-TXB1
Systematic Name
9S,11,15S-trihydroxy-2,3-dinor-thrombox-13E-en-1-oic acid
Synonyms
- 2,3-Dinor-Thromboxane B1
LM ID
LMFA03030012
Formula
Exact Mass
Calculate m/z
344.21989
Sum Composition
Status
Active
3D model of 2,3-Dinor-TXB1
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)
LGWCOUWMTAQMQT-QCBHMXSDSA-N
InChi (Click to copy)
InChI=1S/C18H32O6/c1-2-3-4-7-13(19)10-11-16-14(8-5-6-9-17(21)22)15(20)12-18(23)24-16/h10-11,13-16,18-20,23H,2-9,12H2,1H3,(H,21,22)/b11-10+/t13-,14-,15-,16+,18?/m0/s1
SMILES (Click to copy)
C1[C@H](O)[C@H](CCCCC(=O)O)[C@@H](/C=C/[C@@H](O)CCCCC)OC1O
References
Calculated Physicochemical Properties
Heavy Atoms
24
Rings
1
Aromatic Rings
0
Rotatable Bonds
11
Van der Waals Molecular Volume
355.06
Topological Polar Surface Area
109.29
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
6
logP
3.36
Molar Refractivity
92.43
Admin
Created at
-
Updated at
26th Aug 2024