Structure Database (LMSD)

OH OH OH O
Common Name
LTB4
Systematic Name
5S,12R-dihydroxy-6Z,8E,10E,14Z-eicosatetraenoic acid
Synonyms
  • Leukotriene B4
  • 5S,12R-diHETE
LM ID
LMFA03020001
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
View ion mobility data
View lipid standard

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)
VNYSSYRCGWBHLG-AMOLWHMGSA-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/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1
SMILES (Click to copy)
C(=C/CCCCC)/C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(O)=O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Lipidomics reveals a remarkable diversity of lipids in human plasma,
J Lipid Res, 2010
Pubmed ID: 20671299

Other Databases

Wikipedia
LTB4
KEGG ID
C02165
HMDB ID
HMDB0001085
CHEBI ID
15647
LIPIDBANK ID
XPR3101
PubChem CID
5280492
SwissLipids ID
SLM:000000915
Cayman ID
20110
PDB ID
LTB
GuidePharm ID
2487

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 0
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 376.52
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 4.73
Molar Refractivity 99.84

Admin

Created at
-
Updated at
-