Structure Database (LMSD)

Common Name
Ganhuangenin
Systematic Name
Synonyms
LM ID
LMPK12111314
Formula
C17H14O8
Exact Mass
Calculate m/z
346.06887
Status
Curated
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)
CPFJPTACQDZPLS-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H14O8/c1-23-15-8(19)4-3-7(18)14(15)12-6-10(21)13-9(20)5-11(22)16(24-2)17(13)25-12/h3-6,18-20,22H,1-2H3
SMILES (Click to copy)
C1(O)=C(OC)C2OC(C3C(O)=CC=C(O)C=3OC)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FF8NS0013
PubChem CID
5271991

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 3
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 282.08
Topological Polar Surface Area 129.59
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 8
logP 3.20
Molar Refractivity 87.79

Admin

Created at
-
Updated at
-