Structure Database (LMSD)

Common Name
18-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
LM ID
LMFA03020057
Status
Active
Exact Mass
Calculate m/z
441.182126
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
OXCSBZDIZXLXRX-CBAWHTJISA-N
InChi (Click to copy)
InChI=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
SMILES (Click to copy)
N[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

References

Other Databases

HMDB ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 0
Aromatic Rings 0
Rotatable Bonds 17
Van der Waals Molecular Volume 444.42
Topological Polar Surface Area 158.15
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 7
logP 3.74
Molar Refractivity 119.42

Admin

Created at
-
Updated at
-