Structure Database (LMSD)

Systematic Name
5,4'-Dihidroxy-7,8,2',3'-tetramethoxy flavone 5-glucoside
Synonyms
LM ID
LMPK12111417
Formula
C25H28O13
Exact Mass
Calculate m/z
536.152995
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)
DOOHDGFTLGCFTC-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C25H28O13/c1-32-15-8-14(37-25-20(31)19(30)18(29)16(9-26)38-25)17-12(28)7-13(36-24(17)23(15)35-4)10-5-6-11(27)22(34-3)21(10)33-2/h5-8,16,18-20,25-27,29-31H,9H2,1-4H3
SMILES (Click to copy)
C1(OC)=C(OC)C2OC(C3C(OC)=C(OC)C(O)=CC=3)=CC(=O)C=2C(OC2OC(CO)C(O)C(O)C2O)=C1

Other Databases

CHEBI ID
168551
METABOLOMICS ID
FL3FFLGS0001
PubChem CID
13963764

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 4
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 452.07
Topological Polar Surface Area 188.81
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 13
logP 3.00
Molar Refractivity 133.35

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Updated at
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