Structure Database (LMSD)

Common Name
Pratensin A
Systematic Name
5,7,8-Trihydroxy-3,6,4'-trimethoxyflavone 8-tiglate
Synonyms
LM ID
LMPK12113306
Formula
C23H22O9
Exact Mass
Calculate m/z
442.126385
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)
MJKSKSYTKXRLCZ-IZZDOVSWSA-N
InChi (Click to copy)
InChI=1S/C23H22O9/c1-6-11(2)23(27)32-22-17(26)20(29-4)15(24)14-16(25)21(30-5)18(31-19(14)22)12-7-9-13(28-3)10-8-12/h6-10,24,26H,1-5H3/b11-6+
SMILES (Click to copy)
C1(O)=C(OC(=O)/C(/C)=C/C)C2OC(C3C=CC(OC)=CC=3)=C(OC)C(=O)C=2C(O)=C1OC

Other Databases

CHEBI ID
166636
METABOLOMICS ID
FL5FGANI0003
PubChem CID
15736235

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 3
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 389.39
Topological Polar Surface Area 124.66
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 9
logP 4.67
Molar Refractivity 116.08

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Updated at
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