Structure Database (LMSD)

Systematic Name
2-(1,3-Benzodioxol-5-yl)-3,5,6,8-tetramethoxy-7-[(3-methyl-2-butenyl)oxy]-4H-1-benzopyran-4-one
Synonyms
LM ID
LMPK12113326
Formula
C25H26O9
Exact Mass
Calculate m/z
470.157685
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)
BIFYLTRGPHBXLP-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C25H26O9/c1-13(2)9-10-31-25-23(29-5)20(27-3)17-18(26)22(28-4)19(34-21(17)24(25)30-6)14-7-8-15-16(11-14)33-12-32-15/h7-9,11H,10,12H2,1-6H3
SMILES (Click to copy)
C12=C(OC)C(OC)=C(OC/C=C(\C)/C)C(OC)=C1OC(C1=CC=C3OCOC3=C1)=C(OC)C2=O

Other Databases

CHEBI ID
140142
METABOLOMICS ID
FL5FGCNI0001
PubChem CID
10814211

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 4
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 414.27
Topological Polar Surface Area 98.96
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 9
logP 5.75
Molar Refractivity 125.78

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Updated at
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