Structure Database (LMSD)

Common Name
Yinyanghuo E
Systematic Name
Synonyms
LM ID
LMPK12110731
Formula
C20H16O6
Exact Mass
Calculate m/z
352.09469
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)
FIKLOAGOJKGOFT-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H16O6/c1-20(2)4-3-10-5-11(6-15(24)19(10)26-20)16-9-14(23)18-13(22)7-12(21)8-17(18)25-16/h3-9,21-22,24H,1-2H3
SMILES (Click to copy)
C12C(=O)C=C(C3C=C(O)C4OC(C)(C)C=CC=4C=3)OC=1C=C(O)C=C2O

Other Databases

METABOLOMICS ID
FL3FACNP0002
PubChem CID
5315397

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 4
Aromatic Rings 3
Rotatable Bonds 1
Van der Waals Molecular Volume 301.40
Topological Polar Surface Area 102.20
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 4.95
Molar Refractivity 97.28

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Updated at
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