Structure Database (LMSD)

Common Name
Isocytisoside
Systematic Name
6-β-D-Glucopyranosyl-5,7-dihydroxy-4'-methoxyflavone
Synonyms
  • Acacetin-6-C-glucoside
LM ID
LMPK12110432
Formula
C22H22O10
Exact Mass
Calculate m/z
446.1213
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)
AQHMJUSCGYYXRM-DGHBBABESA-N
InChi (Click to copy)
InChI=1S/C22H22O10/c1-30-10-4-2-9(3-5-10)13-6-11(24)16-14(31-13)7-12(25)17(19(16)27)22-21(29)20(28)18(26)15(8-23)32-22/h2-7,15,18,20-23,25-29H,8H2,1H3/t15-,18-,20+,21-,22+/m1/s1
SMILES (Click to copy)
C1(C2C=CC(OC)=CC=2)=CC(=O)C2C(O)=C([C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(O)=CC=2O1

Other Databases

METABOLOMICS ID
FL3FABCS0001
PubChem CID
160749

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 373.80
Topological Polar Surface Area 172.12
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 10
logP 2.72
Molar Refractivity 113.17

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Created at
-
Updated at
3rd Oct 2021