Structure Database (LMSD)

Common Name
Eupatilin
Systematic Name
Synonyms
LM ID
LMPK12111228
Formula
C18H16O7
Exact Mass
Calculate m/z
344.089605
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

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)
DRRWBCNQOKKKOL-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H16O7/c1-22-12-5-4-9(6-14(12)23-2)13-7-10(19)16-15(25-13)8-11(20)18(24-3)17(16)21/h4-8,20-21H,1-3H3
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(OC)C(OC)=CC=3)=CC(=O)C=2C(O)=C1OC

Other Databases

Wikipedia
Eupatilin
KEGG ID
C10040
HMDB ID
HMDB0029469
CHEBI ID
4932
METABOLOMICS ID
FL3FECNS0002
PubChem CID
5273755
Cayman ID
19601

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

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Updated at
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