Structure Database (LMSD)

Common Name
Apigenin 7-(2''-acetyl-6''-methylglucuronide)
Systematic Name
Synonyms
LM ID
LMPK12110376
Formula
C24H22O12
Exact Mass
Calculate m/z
502.11113
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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)
UIAVWDXUPQFAJB-VZGLXOSZSA-N
InChi (Click to copy)
InChI=1S/C24H22O12/c1-10(25)33-22-20(30)19(29)21(23(31)32-2)36-24(22)34-13-7-14(27)18-15(28)9-16(35-17(18)8-13)11-3-5-12(26)6-4-11/h3-9,19-22,24,26-27,29-30H,1-2H3/t19-,20-,21-,22+,24+/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](OC(=O)C)[C@@H](O)[C@H](O)[C@@H](C(=O)OC)O2)=CC2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FAAGS0042
PubChem CID
101609672

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 4
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 420.70
Topological Polar Surface Area 184.26
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 12
logP 3.13
Molar Refractivity 122.79

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Created at
-
Updated at
25th Sep 2021