Structure Database (LMSD)

O HO OH OH
Common Name
6,7-dihydro-12-epi-LTB4
Systematic Name
(5R,8E,10E,12R,14Z)-5,12-dihydroxyicosa-8,10,14-trienoic acid
Synonyms
LM ID
LMFA03020070
Formula
C20H34O4
Exact Mass
Calculate m/z
338.24571
Sum Composition
FA 20:3;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]
Hydroxy fatty acids [FA0105]

String Representations

InChiKey (Click to copy)
ZMZNVSWCIRFLBV-GRXSAWGRSA-N
InChi (Click to copy)
InChI=1S/C20H34O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-10,14,18-19,21-22H,2-5,11-13,15-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+/t18-,19+/m1/s1
SMILES (Click to copy)
CCCCC/C=C\C[C@H](/C=C/C=C/CC[C@@H](CCCC(=O)O)O)O

References

Other Databases

HMDB ID
HMDB0012838
CHEBI ID
187440
PubChem CID
53481527

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 0
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 379.16
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 4.96
Molar Refractivity 99.94

Admin

Created at
-
Updated at
-