Structure Database (LMSD)

Systematic Name
5,6,7,4'-Tetrahydroxy-3,3',5'-trimethoxyflavone
Synonyms
LM ID
LMPK12110613
Formula
C18H16O9
Exact Mass
Calculate m/z
376.079435
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)
NIGNLUGNIQKBLO-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H16O9/c1-24-10-4-7(5-11(25-2)14(10)21)17-18(26-3)16(23)12-9(27-17)6-8(19)13(20)15(12)22/h4-6,19-22H,1-3H3
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(OC)C(O)=C(OC)C=3)=C(OC)C(=O)C=2C(O)=C1O

Other Databases

CHEBI ID
180416
METABOLOMICS ID
FL5FEGNS0005
PubChem CID
44258042

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 3
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 308.17
Topological Polar Surface Area 138.82
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 9
logP 3.21
Molar Refractivity 94.34

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Updated at
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