Structure Database (LMSD)

Common Name
10,11-dihydro-12-oxo-LTB4
Systematic Name
(5R,6Z,8E,14Z)-5-hydroxy-12-oxoicosa-6,8,14-trienoic acid
Synonyms
LM ID
LMFA03020041
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

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)
AHHXLFNPCWCNQF-SOOJVSLFSA-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/h6-9,11,15,19,22H,2-5,10,12-14,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,15-11-/t19-/m0/s1
SMILES (Click to copy)
CCCCC/C=C\CC(CC/C=C/C=C\[C@@H](CCCC(=O)O)O)=O

Other Databases

HMDB ID
HMDB0012498
CHEBI ID
175292
PubChem CID
53481445

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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