Structure Database (LMSD)

Common Name
Abronione
Systematic Name
Synonyms
LM ID
LMPK12060081
Status
Active
Exact Mass
Calculate m/z
328.09469
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)
LHODSVNVYKDYSJ-XPKAQORNSA-N
InChi (Click to copy)
InChI=1S/C18H16O6/c1-9-12(22-2)7-13-15(16(9)19)17(20)18(21)10-5-3-4-6-11(10)23-8-14(18)24-13/h3-7,14,19,21H,8H2,1-2H3/t14?,18-/m1/s1
SMILES (Click to copy)
C1(OC)C=C2OC3COC4=CC=CC=C4[C@]3(O)C(=O)C2=C(O)C=1C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Abronia villosa (#363198)
Magnoliopsida (#3398)
Abronione, a rotenoid from the desert annual Abronia villosa.,
Phytochem Lett, 2011
Pubmed ID: 21617767

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 4
Aromatic Rings 2
Rotatable Bonds 1
Van der Waals Molecular Volume 282.98
Topological Polar Surface Area 89.36
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 2.50
Molar Refractivity 84.98

Admin

Created at
2nd Jun 2020
Updated at
2nd Jun 2020