Structure Database (LMSD)

Common Name
Apigenin 7-(6''-ethylglucuronide)
Systematic Name
Synonyms
LM ID
LMPK12110348
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)
ZPLSXLOSDYMYJW-KHYDEXNFSA-N
InChi (Click to copy)
InChI=1S/C23H22O11/c1-2-31-22(30)21-19(28)18(27)20(29)23(34-21)32-12-7-13(25)17-14(26)9-15(33-16(17)8-12)10-3-5-11(24)6-4-10/h3-9,18-21,23-25,27-29H,2H2,1H3/t18-,19-,20+,21-,23+/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)OCC)O2)=CC2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FAAGS0013
PubChem CID
14309759

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
23rd Nov 2021