Structure database (LMSD)

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LM IDLMFA03020051
Common Name13E-Tetranor-16-carboxy-LTE4
Systematic Name(3E,5Z,7E,9E,11R,12S)-11-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}-12-
hydroxyhexadeca-3,5,7,9-tetraenedioic acid
Synonyms-
Exact Mass
413.1508 (neutral)    Calculate m/z:
FormulaC19H27NO7S
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassLeukotrienes [FA0302]
Alternative ClassesUnsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105], Amino fatty acids[FA0110]
PubChem CID53481472
HMDB IDHMDB0012575
InChIKeyMAFGRSDWXFSHMK-SRKAIYCDSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C19H27NO7S/c20-14(19(26)27)13-28-16(15(21)9-8-12-18(24)25)10-6-4-2-1-3-
5-7-11-17(22)23/h1-7,10,14-16,21H,8-9,11-13,20H2,(H,22,23)(H,24,25)(H,26,27)/b3-
1-,4-2+,7-5+,10-6+/t14-,15+,16-/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\CC(=O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms28Rings0Aromatic Rings0Rotatable Bonds15
 van der Waals
Molecular Volume
409.82Topological Polar
Surface Area
158.15Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
7
 logP2.96Molar
Refractivity
110.19