Structure Database (LMSD)

Common Name
LTD4-d5
Systematic Name
5S-hydroxy-6R-(S-cysteinylglycinyl)),7E,9E,11Z,14Z-eicosatetraenoic-19,19,20,20,20-d5 acid
Synonyms
  • Leukotriene D4-d5
LM ID
LMFA03020089
Formula
C25H35D5N2O6S
Exact Mass
Calculate m/z
501.292092
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)
YEESKJGWJFYOOK-HXHZKDJLSA-N
InChi (Click to copy)
InChI=1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b7-6-,10-9-,12-11+,16-13+/t20-,21-,22+/m0/s1/i1D3,2D2
SMILES (Click to copy)
C(=O)(NCC(O)=O)[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

PubChem CID
126456002
Cayman ID
10006199

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 0
Aromatic Rings 0
Rotatable Bonds 20
Van der Waals Molecular Volume 515.83
Topological Polar Surface Area 149.95
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 8
logP 4.86
Molar Refractivity 140.20

Admin

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