Structure Database (LMSD)

Systematic Name
5,7,8-Trihydroxy-3,6,4'-trimethoxy-flavone 8-isovalerate
Synonyms
LM ID
LMPK12113305
Formula
C23H24O9
Exact Mass
Calculate m/z
444.142035
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)
PVQRYAUIDUWRKS-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C23H24O9/c1-11(2)10-14(24)31-23-18(27)21(29-4)16(25)15-17(26)22(30-5)19(32-20(15)23)12-6-8-13(28-3)9-7-12/h6-9,11,25,27H,10H2,1-5H3
SMILES (Click to copy)
C1(O)=C(OC(CC(C)C)=O)C2OC(C3C=CC(OC)=CC=3)=C(OC)C(=O)C=2C(O)=C1OC

Other Databases

METABOLOMICS ID
FL5FGANI0002
PubChem CID
44260053

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 3
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 392.03
Topological Polar Surface Area 124.66
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 9
logP 4.75
Molar Refractivity 116.10

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Updated at
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