Structure database (LMSD)
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  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA03020003
Common NameLTC4 (W)
Systematic Name5S-hydroxy,6R-(S-glutathionyl),7E,9E,11Z,14Z-eicosatetraenoic acid
SynonymsLeukotriene C4
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]
LIPIDBANK IDXPR3201
PubChem CID5280493
KEGG IDC02166
HMDB IDHMDB0001198
CHEBI ID16978
SWISSLIPIDS IDSLM:000000887
InChIKeyGWNVDXQDILPJIG-NXOLIXFESA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
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
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SMILES
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\CCCCC
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MS SpectraView MoNA MS spectra     
Ion mobilityView Ion mobility data
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