Structure Database (LMSD)

Common Name
Yinyanghuo A
Systematic Name
Synonyms
LM ID
LMPK12110428
Formula
C25H24O6
Exact Mass
Calculate m/z
420.15729
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)
ZAUWPDSVLSOCDG-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C25H24O6/c1-13(2)18(27)9-16-8-15(7-14-5-6-25(3,4)31-24(14)16)21-12-20(29)23-19(28)10-17(26)11-22(23)30-21/h5-8,10-12,18,26-28H,1,9H2,2-4H3
SMILES (Click to copy)
C12C(=O)C=C(C3C=C(CC(O)C(C)=C)C4OC(C)(C)C=CC=4C=3)OC=1C=C(O)C=C2O

Other Databases

CHEBI ID
66492
METABOLOMICS ID
FL3FAANP0009
PubChem CID
5315393

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 385.26
Topological Polar Surface Area 102.20
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 6.01
Molar Refractivity 120.65

Admin

Created at
-
Updated at
-