Structure Database (LMSD)

Common Name
Apigenin 7-(6''-malonylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12110373
Formula
C24H22O13
Exact Mass
Calculate m/z
518.106045
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)
JXWAQRJFONLTSI-ASDZUOGYSA-N
InChi (Click to copy)
InChI=1S/C24H22O13/c25-11-3-1-10(2-4-11)15-7-14(27)20-13(26)5-12(6-16(20)36-15)35-24-23(33)22(32)21(31)17(37-24)9-34-19(30)8-18(28)29/h1-7,17,21-26,31-33H,8-9H2,(H,28,29)/t17-,21-,22+,23-,24-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(O)=O)O2)=CC2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

KEGG ID
C10020
CHEBI ID
166640
METABOLOMICS ID
FL3FAAGS0039
PubChem CID
5281602

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 4
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 429.49
Topological Polar Surface Area 215.49
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 13
logP 2.69
Molar Refractivity 124.93

Admin

Created at
-
Updated at
29th Nov 2021