Structure Database (LMSD)

Common Name
5,2',5'-Trihydroxy-3,7,8-trimethoxyflavone 2'-acetate
Systematic Name
Synonyms
LM ID
LMPK12113087
Formula
C20H18O9
Exact Mass
Calculate m/z
402.095085
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)
QLXHITSYJNILTR-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H18O9/c1-26-13-8-12(22)15-16(25)20(28-3)17(29-19(15)18(13)27-2)11-7-10(21)5-4-9(11)6-14(23)24/h4-5,7-8,21-22H,6H2,1-3H3,(H,23,24)
SMILES (Click to copy)
C1(OC)=C(OC)C2OC(C3C(CC(O)=O)=CC=C(O)C=3)=C(OC)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FF9NM0006
PubChem CID
44259911

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 3
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 340.13
Topological Polar Surface Area 135.66
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 9
logP 3.42
Molar Refractivity 102.35

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Updated at
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