Structure Database (LMSD)

Common Name
Abrectorin
Systematic Name
Synonyms
LM ID
LMPK12110066
Formula
C17H14O6
Exact Mass
Calculate m/z
314.07904
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
VEBYYFUMPFKKJB-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H14O6/c1-21-14-4-3-9(5-12(14)19)15-7-11(18)10-6-17(22-2)13(20)8-16(10)23-15/h3-8,19-20H,1-2H3
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(O)C(OC)=CC=3)=CC(=O)C=2C=C1OC

Other Databases

METABOLOMICS ID
FL3F2CNS0001
PubChem CID
44257585

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 3
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 264.50
Topological Polar Surface Area 89.13
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 3.79
Molar Refractivity 84.46

Admin

Created at
-
Updated at
-