Structure Database (LMSD)

Systematic Name
5,5'-Dihydroxy-3,6,7,2',4'-pentamethoxyflavone 5'-glucoside
Synonyms
LM ID
LMPK12113044
Formula
C26H30O14
Exact Mass
Calculate m/z
566.16356
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)
NEZBWNHFSGWGDZ-XOEPBZCXSA-N
InChi (Click to copy)
InChI=1S/C26H30O14/c1-33-11-7-12(34-2)13(39-26-22(32)21(31)18(28)16(9-27)40-26)6-10(11)23-25(37-5)20(30)17-14(38-23)8-15(35-3)24(36-4)19(17)29/h6-8,16,18,21-22,26-29,31-32H,9H2,1-5H3/t16-,18-,21+,22-,26-/m1/s1
SMILES (Click to copy)
C1(OC)=CC2OC(C3C(OC)=CC(OC)=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C=3)=C(OC)C(=O)C=2C(O)=C1OC

Other Databases

METABOLOMICS ID
FL5FELGS0002
PubChem CID
44259888

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 4
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 478.16
Topological Polar Surface Area 198.04
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 14
logP 3.00
Molar Refractivity 139.90

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Created at
-
Updated at
23rd Sep 2021