Structure Database (LMSD)

Common Name
4R,12S-dihydroxy-9-oxo-5E,7Z,10Z,14Z-prostatetraenoic acid-cyclo[8,12]
Systematic Name
4R,12S-dihydroxy-9-oxo-5E,7Z,10Z,14Z-prostatetraenoic acid-cyclo[8,12]
Synonyms
LM ID
LMFA03120020
Status
Active
Exact Mass
Calculate m/z
348.193675
Formula
Abbrev


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)
MEOINZQEJRNAIG-PBMUXNFTSA-N
InChi (Click to copy)
InChI=1S/C20H28O5/c1-2-3-4-5-6-7-14-20(25)15-13-18(22)17(20)10-8-9-16(21)11-12-19(23)24/h6-10,13,15-16,21,25H,2-5,11-12,14H2,1H3,(H,23,24)/b7-6-,9-8+,17-10+/t16-,20-/m0/s1
SMILES (Click to copy)
[C@]1(O)(C/C=C\CCCCC)C=CC(=O)/C/1=C\C=C\[C@H](O)CCC(O)=O

References

Other Databases

LIPIDBANK ID
XPR8039
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 1
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 370.31
Topological Polar Surface Area 94.83
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 3.66
Molar Refractivity 98.12

Admin

Created at
-
Updated at
1st Jul 2020