Structure Database (LMSD)

Common Name
20-COOH-10,11-dihydro-LTB4
Systematic Name
(5R,6Z,8E,12R,14Z)-5,12-dihydroxyicosa-6,8,14-trienedioic acid
Synonyms
LM ID
LMFA03020059
Formula
C20H32O6
Exact Mass
Calculate m/z
368.21989
Sum Composition
FA 20:4;O4
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]
Hydroxy fatty acids [FA0105]

String Representations

InChiKey (Click to copy)
BCZGHMCTSJAJRR-NSBXBVANSA-N
InChi (Click to copy)
InChI=1S/C20H32O6/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/h2,4-6,8,13,17-18,21-22H,1,3,7,9-12,14-16H2,(H,23,24)(H,25,26)/b5-4+,6-2-,13-8-/t17-,18-/m0/s1
SMILES (Click to copy)
O[C@@H](C/C=C\CCCCC(=O)O)CC/C=C/C=C\[C@@H](CCCC(=O)O)O

Other Databases

HMDB ID
HMDB0012633
CHEBI ID
175747
PubChem CID
53481507

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 0
Aromatic Rings 0
Rotatable Bonds 16
Van der Waals Molecular Volume 394.10
Topological Polar Surface Area 115.06
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 4.02
Molar Refractivity 101.90

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Created at
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Updated at
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