Structure Database (LMSD)

Systematic Name
5,4'-Dihydroxy-6,7,8,3'-tetramethoxyflavone 4'-galactoside
Synonyms
LM ID
LMPK12113325
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)
HLNBJHPSQICGMF-RPPGFLTNSA-N
InChi (Click to copy)
InChI=1S/C25H28O13/c1-32-14-7-10(5-6-12(14)37-25-20(31)19(30)17(28)15(9-26)38-25)13-8-11(27)16-18(29)22(33-2)24(35-4)23(34-3)21(16)36-13/h5-8,15,17,19-20,25-26,28-31H,9H2,1-4H3/t15-,17+,19+,20-,25-/m1/s1
SMILES (Click to copy)
C1C(OC)=C(O[C@@H]2O[C@@H]([C@@H]([C@@H]([C@H]2O)O)O)CO)C=CC=1C1=CC(=O)C2C(O)=C(OC)C(OC)=C(OC)C=2O1

Other Databases

METABOLOMICS ID
FL5FGCGS0003
PubChem CID
44260064

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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Created at
-
Updated at
23rd Sep 2021