Structure Database (LMSD)

Common Name
Apigenin 7-(2''-acetylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12110374
Formula
C23H22O11
Exact Mass
Calculate m/z
474.116215
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)
LGPATLKJAZAUNQ-DODNOZFWSA-N
InChi (Click to copy)
InChI=1S/C23H22O11/c1-10(25)31-22-21(30)20(29)18(9-24)34-23(22)32-13-6-14(27)19-15(28)8-16(33-17(19)7-13)11-2-4-12(26)5-3-11/h2-8,18,20-24,26-27,29-30H,9H2,1H3/t18-,20-,21+,22-,23-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](OC(C)=O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=CC2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FAAGS0040
PubChem CID
21721965

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 4
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 397.25
Topological Polar Surface Area 178.19
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 11
logP 3.24
Molar Refractivity 118.35

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Created at
-
Updated at
29th Nov 2021