Structure database (LMSD)

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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]
LIPIDBANK IDXPR3201
PubChem Compound ID (CID)5280493
METABOLOMICS ID-
KEGG IDC02166
HMDB IDHMDB01198
YMDB ID-
CHEBI ID16978
InChIKeyGWNVDXQDILPJIG-NXOLIXFESA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C30H47N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)3
7)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/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
SMILESCCCCC/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)CCCC(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    
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