Structure Database (LMSD)
Common Name
14,15-dehydro-LTB4
Systematic Name
5S,12R-dihydroxy-6Z,8E,10E-eicosatriene-14-ynoic acid
Synonyms
- 14,15-dehydro-Leukotriene B4
LM ID
LMFA03020017
Formula
Exact Mass
Calculate m/z
334.21441
Sum Composition
Status
Active
3D model of 14,15-dehydro-LTB4
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)
PRCVOEPTHWOJMX-CHHAPGPYSA-N
InChi (Click to copy)
InChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h7-8,10-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,14-10+,15-11-/t18-,19-/m1/s1
SMILES (Click to copy)
C([C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(O)=O)C#CCCCCC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
24
Rings
0
Aromatic Rings
0
Rotatable Bonds
12
Van der Waals Molecular Volume
373.88
Topological Polar Surface Area
77.76
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
4
logP
4.18
Molar Refractivity
98.48
Admin
Created at
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Updated at
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