Structure Database (LMSD)

Common Name
Demethylbatatasin IV
Systematic Name
Synonyms
LM ID
LMPK13090033
Status
Active
Exact Mass
Calculate m/z
230.094295
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)
QNLYZTMYRVYPMN-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C14H14O3/c15-12-7-10(8-13(16)9-12)5-6-11-3-1-2-4-14(11)17/h1-4,7-9,15-17H,5-6H2
SMILES (Click to copy)
C1=C(O)C=C(CCC2=C(O)C=CC=C2)C=C1O

References

Other Databases

KEGG ID
HMDB ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 17
Rings 2
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 214.77
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 2.59
Molar Refractivity 65.29

Admin

Created at
-
Updated at
-