Structure Database (LMSD)

Common Name
Herbacetin 3-beta-D-glucofuranoside
Systematic Name
Synonyms
LM ID
LMPK12113139
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)
FKLKHCXZTRDKFH-UFRGDVTKSA-N
InChi (Click to copy)
InChI=1S/C21H20O12/c22-6-11(26)18-15(29)16(30)21(32-18)33-20-14(28)12-9(24)5-10(25)13(27)19(12)31-17(20)7-1-3-8(23)4-2-7/h1-5,11,15-16,18,21-27,29-30H,6H2/t11-,15-,16-,18+,21+/m1/s1
SMILES (Click to copy)
C1C=C(O)C=CC=1C1=C(O[C@@H]2O[C@@H]([C@H](O)CO)[C@H](O)[C@H]2O)C(=O)C2C(O)=CC(O)=C(O)C=2O1

Other Databases

METABOLOMICS ID
FL5FFAGS0025
PubChem CID
44259955

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
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
12th Apr 2022