Structure Database (LMSD)

Common Name
LTC4-d5
Systematic Name
5S-hydroxy-6R-(S-glutathionyl),7E,9E,11Z,14Z-eicosatetraenoic-19,19,20,20,20-d5 acid
Synonyms
  • Leukotriene C4-d5
LM ID
LMFA03020088
Formula
C30H42D5N3O9S
Exact Mass
Calculate m/z
630.334686
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]
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)
GWNVDXQDILPJIG-IHTYDPOPSA-N
InChi (Click to copy)
InChI=1S/C30H47N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h6-7,9-13,16,22-25,34H,2-5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b7-6-,10-9-,12-11+,16-13+/t22-,23-,24-,25+/m0/s1/i1D3,2D2
SMILES (Click to copy)
C(=O)(NCC(O)=O)[C@@H](NC(=O)CC[C@H](N)C(=O)O)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

CHEBI ID
185933
PubChem CID
126456101
Cayman ID
10006198

Calculated Physicochemical Properties

Heavy Atoms 43
Rings
Aromatic Rings
Rotatable Bonds 25
Van der Waals Molecular Volume 634.42
Topological Polar Surface Area 216.35
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 12
logP 4.49
Molar Refractivity 169.51

Admin

Created at
3rd Dec 2024
Updated at
5th Dec 2024