Structure Database (LMSD)

Common Name
Acacetin 7-(6''-acetylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12110457
Formula
C24H24O11
Exact Mass
Calculate m/z
488.131865
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)
KSWNCDDLOQQQKB-PFKOEMKTSA-N
InChi (Click to copy)
InChI=1S/C24H24O11/c1-11(25)32-10-19-21(28)22(29)23(30)24(35-19)33-14-7-15(26)20-16(27)9-17(34-18(20)8-14)12-3-5-13(31-2)6-4-12/h3-9,19,21-24,26,28-30H,10H2,1-2H3/t19-,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(C)=O)O2)=CC2OC(C3C=CC(OC)=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FABGS0013
PubChem CID
5316761

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 4
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 414.55
Topological Polar Surface Area 167.19
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 11
logP 3.54
Molar Refractivity 123.24

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Created at
-
Updated at
21st Dec 2021