Structure Database (LMSD)

Common Name
Isoscutellarein 7,8-dimethyl ether
Systematic Name
Synonyms
LM ID
LMPK12111365
Formula
C17H14O6
Exact Mass
Calculate m/z
314.07904
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)
FTFPXINQVCVDEY-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H14O6/c1-21-14-8-12(20)15-11(19)7-13(23-17(15)16(14)22-2)9-3-5-10(18)6-4-9/h3-8,18,20H,1-2H3
SMILES (Click to copy)
C1(OC)=C(OC)C2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

HMDB ID
HMDB0030546
CHEBI ID
175013
METABOLOMICS ID
FL3FFANS0005
PubChem CID
14585506

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 3
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 264.50
Topological Polar Surface Area 89.13
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 3.79
Molar Refractivity 84.46

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Updated at
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