Structure Database (LMSD)

Systematic Name
7,4'-Dihydroxy-3,5,6,8-tetramethoxyflavone 4'-glucosyl-(1->3)-galactoside
Synonyms
LM ID
LMPK12113303
Formula
C31H38O18
Exact Mass
Calculate m/z
698.20582
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)
WFXYFLUQJDVKGN-PLZNWCDLSA-N
InChi (Click to copy)
InChI=1S/C31H38O18/c1-41-24-15-18(36)27(42-2)23(48-25(15)29(44-4)21(39)28(24)43-3)11-5-7-12(8-6-11)45-31-22(40)26(17(35)14(10-33)47-31)49-30-20(38)19(37)16(34)13(9-32)46-30/h5-8,13-14,16-17,19-20,22,26,30-35,37-40H,9-10H2,1-4H3/t13-,14-,16-,17+,19+,20-,22-,26+,30+,31-/m1/s1
SMILES (Click to copy)
C1C=C(O[C@H]2[C@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@H](O)[C@@H](CO)O2)C=CC=1C1=C(OC)C(=O)C2C(OC)=C(OC)C(O)=C(OC)C=2O1

Other Databases

METABOLOMICS ID
FL5FGAGS0003
PubChem CID
102077544

Calculated Physicochemical Properties

Heavy Atoms 49
Rings 5
Aromatic Rings 3
Rotatable Bonds 11
Van der Waals Molecular Volume 587.46
Topological Polar Surface Area 270.03
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 18
logP 2.54
Molar Refractivity 169.03

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Created at
-
Updated at
21st Dec 2021