Structure Database (LMSD)

Systematic Name
7,4'-Dihydroxy-3'-methoxyflavone 7-glucoside
Synonyms
LM ID
LMPK12110040
Formula
C22H22O10
Exact Mass
Calculate m/z
446.1213
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)
NLYFZLIBHUQEEA-QMCAAQAGSA-N
InChi (Click to copy)
InChI=1S/C22H22O10/c1-29-17-6-10(2-5-13(17)24)15-8-14(25)12-4-3-11(7-16(12)31-15)30-22-21(28)20(27)19(26)18(9-23)32-22/h2-8,18-24,26-28H,9H2,1H3/t18-,19-,20+,21-,22-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=CC2OC(C3C=C(OC)C(O)=CC=3)=CC(=O)C=2C=C1

Other Databases

METABOLOMICS ID
FL3F1CGS0004
PubChem CID
44257577

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 373.80
Topological Polar Surface Area 161.12
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 10
logP 2.97
Molar Refractivity 113.69

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Created at
-
Updated at
28th Nov 2021