Structure Database (LMSD)

Common Name
Chrysin 7-(4''-acetylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12110153
Formula
C23H22O10
Exact Mass
Calculate m/z
458.1213
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)
DRNKLAZUHQQSNP-OKKOYFSCSA-N
InChi (Click to copy)
InChI=1S/C23H22O10/c1-11(25)30-22-18(10-24)33-23(21(29)20(22)28)31-13-7-14(26)19-15(27)9-16(32-17(19)8-13)12-5-3-2-4-6-12/h2-9,18,20-24,26,28-29H,10H2,1H3/t18-,20-,21-,22-,23-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](OC(C)=O)[C@@H](CO)O2)=CC2OC(C3C=CC=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FA9GS0008
PubChem CID
44257632

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 388.46
Topological Polar Surface Area 157.96
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 10
logP 3.53
Molar Refractivity 116.69

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Created at
-
Updated at
19th Oct 2021