Structure database (LMSD)

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LM IDLMFA03020057
Common Name18-Carboxy-dinor-LTE4
Systematic Name(4Z,7Z,9E,11E,13R,14S)-13-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}-14-
hydroxyoctadeca-4,7,9,11-tetraenedioic acid
Synonyms-
Exact Mass
441.1821 (neutral)    Calculate m/z:
FormulaC21H31NO7S
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassLeukotrienes [FA0302]
Alternative ClassesUnsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105], Amino fatty acids[FA0110]
PubChem CID53481489
HMDB IDHMDB0012607
InChIKeyOXCSBZDIZXLXRX-CBAWHTJISA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C21H31NO7S/c22-16(21(28)29)15-30-18(17(23)11-10-14-20(26)27)12-8-6-4-2-
1-3-5-7-9-13-19(24)25/h1-2,4-8,12,16-18,23H,3,9-11,13-15,22H2,(H,24,25)(H,26,27)
(H,28,29)/b2-1-,6-4+,7-5-,12-8+/t16-,17+,18-/m1/s1
SMILESN[C@@H](C(=O)O)CS[C@@H]([C@H](CCCC(=O)O)O)/C=C/C=C/C=C\C/C=C\CCC(=O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings0Aromatic Rings0Rotatable Bonds17
 van der Waals
Molecular Volume
444.42Topological Polar
Surface Area
158.15Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
7
 logP3.74Molar
Refractivity
119.42