Structure Database (LMSD)

Common Name
Herbacetin 4'-glucoside
Systematic Name
Synonyms
LM ID
LMPK12113123
Formula
C21H20O12
Exact Mass
Calculate m/z
464.09548
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)
MPBYBTFFRCDJQT-NWTBKRSKSA-N
InChi (Click to copy)
InChI=1S/C21H20O12/c22-6-11-14(26)16(28)18(30)21(32-11)31-8-3-1-7(2-4-8)19-17(29)15(27)12-9(23)5-10(24)13(25)20(12)33-19/h1-5,11,14,16,18,21-26,28-30H,6H2/t11-,14-,16+,18-,21-/m1/s1
SMILES (Click to copy)
C1(O)=C(O)C2OC(C3C=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=CC=3)=C(O)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FFAGS0009
PubChem CID
44259939

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 374.08
Topological Polar Surface Area 212.58
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 12
logP 2.08
Molar Refractivity 112.13

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Created at
-
Updated at
1st Dec 2021