Structure Database (LMSD)

O HO O OH
Common Name
6,7-dihydro-5-oxo-12-epi-LTB4
Systematic Name
(8E,10E,12R,14Z)-12-hydroxy-5-oxoicosa-8,10,14-trienoic acid
Synonyms
LM ID
LMFA03020071
Formula
C20H32O4
Exact Mass
Calculate m/z
336.23006
Sum Composition
FA 20:4;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Eicosanoids [FA03]
Leukotrienes [FA0302]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Oxo fatty acids [FA0106]
Hydroxy fatty acids [FA0105]

String Representations

InChiKey (Click to copy)
RUTQOBJLGHUCJC-ATHKOCGESA-N
InChi (Click to copy)
InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-10,14,18,21H,2-5,11-13,15-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+/t18-/m1/s1
SMILES (Click to copy)
CCCCC/C=C\C[C@H](/C=C/C=C/CCC(CCCC(=O)O)=O)O

References

Other Databases

HMDB ID
HMDB0012839
CHEBI ID
175293
PubChem CID
53481528

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 0
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 376.52
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 4.88
Molar Refractivity 98.43

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Created at
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Updated at
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