Structure Database (LMSD)

Systematic Name
3-Hydroxy-4'-methoxyflavone 3-glucoside
Synonyms
LM ID
LMPK12111614
Formula
C22H22O9
Exact Mass
Calculate m/z
430.126385
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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)
CXAPKJYBBQEZLT-LNBCOLIQSA-N
InChi (Click to copy)
InChI=1S/C22H22O9/c1-28-12-8-6-11(7-9-12)20-21(16(24)13-4-2-3-5-14(13)29-20)31-22-19(27)18(26)17(25)15(10-23)30-22/h2-9,15,17-19,22-23,25-27H,10H2,1H3/t15-,17-,18+,19-,22+/m1/s1
SMILES (Click to copy)
C1=CC2OC(C3C=CC(OC)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(=O)C=2C=C1

Other Databases

METABOLOMICS ID
FL5F9AGL0001
PubChem CID
44258709

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 365.01
Topological Polar Surface Area 140.89
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 9
logP 3.26
Molar Refractivity 112.03

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Created at
-
Updated at
23rd Dec 2021