Structure Database (LMSD)

Common Name
Polystachin (flavone)
Systematic Name
Synonyms
LM ID
LMPK12110185
Formula
C26H26O8
Exact Mass
Calculate m/z
466.162771
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)
IOELSRBWPWTRTK-SMFUYQKNSA-N
InChi (Click to copy)
InChI=1S/C26H26O8/c1-14(27)32-25(26(3,4)34-15(2)28)17-13-31-21-12-20(30-5)23-18(29)11-19(33-24(23)22(17)21)16-9-7-6-8-10-16/h6-12,17,25H,13H2,1-5H3/t17-,25?/m1/s1
SMILES (Click to copy)
C12C(=O)C=C(C3C=CC=CC=3)OC=1C1[C@]([H])(C(C(C)(OC(C)=O)C)OC(C)=O)COC=1C=C2OC

Other Databases

METABOLOMICS ID
FL3FA9NP0008
PubChem CID
44257645

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 4
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 420.14
Topological Polar Surface Area 103.34
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 8
logP 5.98
Molar Refractivity 125.73

Admin

Created at
-
Updated at
-