Structure Database (LMSD)

Common Name
Isoetin 5,7-dimethyl ether
Systematic Name
Synonyms
LM ID
LMPK12110947
Formula
C17H14O7
Exact Mass
Calculate m/z
330.073955
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)
WXKGXWMNWILBGO-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H14O7/c1-22-8-3-15(23-2)17-13(21)7-14(24-16(17)4-8)9-5-11(19)12(20)6-10(9)18/h3-7,18-20H,1-2H3
SMILES (Click to copy)
C1(OC)=CC2OC(C3C(O)=CC(O)=C(O)C=3)=CC(=O)C=2C(OC)=C1

Other Databases

METABOLOMICS ID
FL3FALNS0008
PubChem CID
44258304

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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