Structure Database (LMSD)

Common Name
Calophyllolide
Systematic Name
Synonyms
LM ID
LMPK12100001
Status
Active
Exact Mass
Calculate m/z
416.162375
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)
PMBLOLOJQZPEND-GIDUJCDVSA-N
InChi (Click to copy)
InChI=1S/C26H24O5/c1-6-15(2)22(28)21-23(29-5)17-12-13-26(3,4)31-24(17)20-18(14-19(27)30-25(20)21)16-10-8-7-9-11-16/h6-14H,1-5H3/b15-6+
SMILES (Click to copy)
C12C=CC(C)(C)OC=1C1C(C3=CC=CC=C3)=CC(=O)OC=1C(C(=O)/C(/C)=C/C)=C2OC

References

Other Databases

KEGG ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 391.13
Topological Polar Surface Area 67.81
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 5
logP 6.99
Molar Refractivity 122.59

Admin

Created at
-
Updated at
-