Structure Database (LMSD)

O OH O HO O HO
Common Name
12-Oxo-20-carboxy-leukotriene B4
Systematic Name
(5R,6Z,8E,10E,14Z)-5-hydroxy-12-oxoicosa-6,8,10,14-tetraenedioic acid
Synonyms
LM ID
LMFA03020047
Formula
C20H28O6
Exact Mass
Calculate m/z
364.18859
Sum Composition
FA 20:6;O4
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)
VLMCDTMNMDDMLC-NZXMSVEXSA-N
InChi (Click to copy)
InChI=1S/C20H28O6/c21-17(11-6-2-1-3-9-15-19(23)24)12-7-4-5-8-13-18(22)14-10-16-20(25)26/h2,4-8,12-13,18,22H,1,3,9-11,14-16H2,(H,23,24)(H,25,26)/b5-4+,6-2-,12-7+,13-8-/t18-/m0/s1
SMILES (Click to copy)
O[C@@H](/C=C\C=C\C=C\C(C/C=C\CCCCC(=O)O)=O)CCCC(=O)O

References

Other Databases

HMDB ID
HMDB0012550
CHEBI ID
172594
PubChem CID
53481457

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 0
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 388.82
Topological Polar Surface Area 111.90
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 3.72
Molar Refractivity 100.29

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Created at
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Updated at
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