Structure Database (LMSD)

Common Name
Tenaxin I
Systematic Name
Synonyms
LM ID
LMPK12111425
Formula
C18H16O7
Exact Mass
Calculate m/z
344.089605
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)
QCKBVAGWPBRRQJ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H16O7/c1-22-16-14(21)13-11(20)8-12(9-6-4-5-7-10(9)19)25-15(13)17(23-2)18(16)24-3/h4-8,19,21H,1-3H3
SMILES (Click to copy)
C1(OC)=C(OC)C2OC(C3C(O)=CC=CC=3)=CC(=O)C=2C(O)=C1OC

Other Databases

METABOLOMICS ID
FL3FG8NS0003
PubChem CID
159029

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 3
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 290.59
Topological Polar Surface Area 98.36
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 3.80
Molar Refractivity 91.01

Admin

Created at
-
Updated at
-