Structure Database (LMSD)

Systematic Name
5,7,3'-Trihydroxy-8,4',5'-trimethoxyflavone
Synonyms
LM ID
LMPK12111413
Formula
C18H16O8
Exact Mass
Calculate m/z
360.08452
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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)
XGIUYVCQIWQCCU-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H16O8/c1-23-14-5-8(4-11(21)16(14)24-2)13-7-10(20)15-9(19)6-12(22)17(25-3)18(15)26-13/h4-7,19,21-22H,1-3H3
SMILES (Click to copy)
C1(O)=C(OC)C2OC(C3C=C(OC)C(OC)=C(O)C=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FFGNS0003
PubChem CID
44258623

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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