Structure Database (LMSD)

Common Name
Isoetin 7,2',4',5'-tetramethyl ether
Systematic Name
5-Hydroxy-7,2',4',5'-tetramethoxyflavone
Synonyms
LM ID
LMPK12110948
Formula
C19H18O7
Exact Mass
Calculate m/z
358.105255
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/
Calliandra californica (#247896)
Magnoliopsida (#3398)
Two new flavones from Calliandra californica.,
J Nat Prod, 1994
Pubmed ID: 7798967

String Representations

InChiKey (Click to copy)
JZIWGWPCBNNLJD-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C19H18O7/c1-22-10-5-12(20)19-13(21)8-15(26-18(19)6-10)11-7-16(24-3)17(25-4)9-14(11)23-2/h5-9,20H,1-4H3
SMILES (Click to copy)
C1(OC)=CC2OC(C3C(OC)=CC(OC)=C(OC)C=3)=CC(=O)C=2C(O)=C1

Other Databases

CHEBI ID
66040
METABOLOMICS ID
FL3FALNS0009
PubChem CID
10428459

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 3
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 307.89
Topological Polar Surface Area 87.36
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 7
logP 4.10
Molar Refractivity 95.90

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Created at
-
Updated at
21st Apr 2022