Structure Database (LMSD)

Common Name
Cirsiliol
Systematic Name
Synonyms
LM ID
LMPK12111227
Formula
C17H14O7
Exact Mass
Calculate m/z
330.073955
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

String Representations

InChiKey (Click to copy)
IMEYGBIXGJLUIS-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H14O7/c1-22-14-7-13-15(16(21)17(14)23-2)11(20)6-12(24-13)8-3-4-9(18)10(19)5-8/h3-7,18-19,21H,1-2H3
SMILES (Click to copy)
C1(OC)=CC2OC(C3C=CC(O)=C(O)C=3)=CC(=O)C=2C(O)=C1OC

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

Other Databases

KEGG ID
C10033
CHEBI ID
3719
METABOLOMICS ID
FL3FECNS0001
PubChem CID
160237
Cayman ID
30874

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 3
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 273.29
Topological Polar Surface Area 109.36
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 3.49
Molar Refractivity 86.13

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Updated at
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