Structure Database (LMSD)

Common Name
preclavulone lactone II
Systematic Name
9-oxo-5E,10Z,14Z-prostatrienoic acid-1,4R-lactone-cyclo[8S,12R]
Synonyms
LM ID
LMFA03120022
Status
Active
Exact Mass
Calculate m/z
316.203845
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)
IOEBLBXUQYAOAK-BYPXHCDTSA-N
InChi (Click to copy)
InChI=1S/C20H28O3/c1-2-3-4-5-6-7-9-16-12-14-19(21)18(16)11-8-10-17-13-15-20(22)23-17/h6-8,10,12,14,16-18H,2-5,9,11,13,15H2,1H3/b7-6-,10-8+/t16-,17+,18+/m1/s1
SMILES (Click to copy)
[C@@H]1(C/C=C\CCCCC)C=CC(=O)[C@H]1C/C=C/[C@H]1CCC(=O)O1

References

Other Databases

LIPIDBANK ID
XPR8041
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 2
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 343.01
Topological Polar Surface Area 45.44
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 3
logP 4.82
Molar Refractivity 92.41

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Created at
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Updated at
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