Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA03020031
Common Name14,15-LTC4
Systematic Name15S-hydroxy,14R-(S-glutathionyl)-5Z,8Z,10E,12E-eicosatetraenoic acid
Synonyms14,15-Leukotriene C4; EXC4
Exact Mass
625.3033 (neutral)    Calculate m/z:
FormulaC30H47N3O9S
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassLeukotrienes [FA0302]
Alternative ClassesUnsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105], Amino fatty acids[FA0110]
PubChem CID42607303
InChIKeyOBQVBASHEWLKCQ-PKBWNXTMSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C30H47N3O9S/c1-2-3-12-15-24(34)25(16-13-10-8-6-4-5-7-9-11-14-17-27(36)3
7)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h4,6-10,13,16,22-2
5,34H,2-3,5,11-12,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41
,42)/b6-4-,9-7-,10-8+,16-13+/t22-,23-,24-,25+/m0/s1
SMILESC(CCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(O)=O)[C@@
H](O)CCCCC)(=O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms43Rings0Aromatic Rings0Rotatable Bonds25
 van der Waals
Molecular Volume
634.42Topological Polar
Surface Area
216.35Hydrogen
Bond Donors
7Hydrogen
Bond Acceptors
9
 logP4.49Molar
Refractivity
169.51