Structure Database (LMSD)

Systematic Name
5,4'-Dimethoxyflavone 7-xylosyl-(1->6)-glucoside
Synonyms
LM ID
LMPK12110958
Formula
C28H32O14
Exact Mass
Calculate m/z
592.17921
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)
GGDFFHNOKNWBNL-AQLOEVPPSA-N
InChi (Click to copy)
InChI=1S/C28H32O14/c1-36-13-5-3-12(4-6-13)17-9-15(29)21-18(37-2)7-14(8-19(21)41-17)40-28-26(35)24(33)23(32)20(42-28)11-39-27-25(34)22(31)16(30)10-38-27/h3-9,16,20,22-28,30-35H,10-11H2,1-2H3/t16-,20-,22+,23-,24+,25-,26-,27+,28-/m1/s1
SMILES (Click to copy)
C1C=C(OC)C=CC=1C1=CC(=O)C2C(OC)=CC(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O)[C@@H](O)[C@H](O)CO4)O3)=CC=2O1

Other Databases

METABOLOMICS ID
FL3FBBGS0001
PubChem CID
10651075

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 5
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 500.40
Topological Polar Surface Area 211.11
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 14
logP 3.17
Molar Refractivity 147.74

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Created at
-
Updated at
28th Sep 2021