Structure Database (LMSD)

Common Name
Abronione
Systematic Name
Synonyms
LM ID
LMPK12060081
Formula
C18H16O6
Exact Mass
Calculate m/z
328.09469
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Rotenoid flavonoids [PK1206]

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

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

Other Databases

PubChem CID
171119176

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
10th Feb 2021