Structure Database (LMSD)

Common Name
Chrysosplenoside H
Systematic Name
Brickellin 2'-glucoside
Synonyms
  • 5,2'-Dihydroxy-3,6,7,4',5'-pentamethoxyflavone 2'-glucoside
LM ID
LMPK12113045
Formula
C26H30O14
Exact Mass
Calculate m/z
566.16356
Status
Curated
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)
UNDQDHOUZGMIJZ-XOEPBZCXSA-N
InChi (Click to copy)
InChI=1S/C26H30O14/c1-33-12-6-10(11(7-13(12)34-2)39-26-22(32)21(31)18(28)16(9-27)40-26)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(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=CC(OC)=C(OC)C=3)=C(OC)C(=O)C=2C(O)=C1OC

Other Databases

METABOLOMICS ID
FL5FELGS0003
PubChem CID
10008104

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