Structure Database (LMSD)

Common Name
Herbacetin 3-glucoside
Systematic Name
Synonyms
LM ID
LMPK12113104
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)
QJYQMBFUUOFGHP-GCXHAQMISA-N
InChi (Click to copy)
InChI=1S/C21H20O12/c22-6-11-14(27)16(29)17(30)21(31-11)33-20-15(28)12-9(24)5-10(25)13(26)19(12)32-18(20)7-1-3-8(23)4-2-7/h1-5,11,14,16-17,21-27,29-30H,6H2/t11-,14-,16+,17-,21+/m1/s1
SMILES (Click to copy)
C1(O)=C(O)C2OC(C3C=CC(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FFAGL0001
PubChem CID
102592393

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

Admin

Created at
-
Updated at
27th Oct 2021