Structure Database (LMSD)

Common Name
LTE4-d5
Systematic Name
5S-hydroxy-6R-(S-cysteinyl)-7E,9E,11Z,14Z-eicosatetraenoic-19,19,20,20,20-d5 acid
Synonyms
  • Leukotriene E4-d5
LM ID
LMFA03020090
Formula
C23H32D5NO5S
Exact Mass
Calculate m/z
457.302262
Status
Curated
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]
Amino fatty acids [FA0110]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
synthetic construct (#32630)
Synthetic deuterated standard

String Representations

InChiKey (Click to copy)
FLKLPOLAXDSHQP-WKDHBOITSA-N
InChi (Click to copy)
InChI=1S/C24H40N2O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-22(21(27)16-15-18-23(28)29)31-19-20(25)24(30)26-2/h7-8,10-14,17,20-22,27H,3-6,9,15-16,18-19,25H2,1-2H3,(H,26,30)(H,28,29)/b8-7-,11-10-,13-12+,17-14+/t20-,21-,22+/m0/s1/i1D3,3D2
SMILES (Click to copy)
C(=O)(NC)[C@@H](N)CS[C@@H]([C@@H](O)CCCC(O)=O)/C=C/C=C/C=C\C/C=C\CCCC([2H])([2H])C([2H])([2H])[2H]

Other Databases

Cayman ID
10007858

Calculated Physicochemical Properties

Heavy Atoms 31
Rings
Aromatic Rings
Rotatable Bonds 18
Van der Waals Molecular Volume 483.59
Topological Polar Surface Area 112.65
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 5.12
Molar Refractivity 133.13

Admin

Created at
4th Dec 2024
Updated at
5th Dec 2024