Structure Database (LMSD)

Systematic Name
5,7,4'-Trihydroxy-2',3',5'-trimethoxyflavone
Synonyms
LM ID
LMPK12110952
Formula
C18H16O8
Exact Mass
Calculate m/z
360.08452
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)
KHVJWEFGGGAAEH-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H16O8/c1-23-14-6-9(17(24-2)18(25-3)16(14)22)12-7-11(21)15-10(20)4-8(19)5-13(15)26-12/h4-7,19-20,22H,1-3H3
SMILES (Click to copy)
C12C(=O)C=C(C3C=C(OC)C(O)=C(OC)C=3OC)OC=1C=C(O)C=C2O

Other Databases

METABOLOMICS ID
FL3FALNS0013
PubChem CID
5323559

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 3
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 299.38
Topological Polar Surface Area 118.59
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 8
logP 3.50
Molar Refractivity 92.68

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Updated at
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