Structure Database (LMSD)

Common Name
Herbacetin 8-rhamnoside
Systematic Name
Synonyms
LM ID
LMPK12113121
Formula
C21H20O11
Exact Mass
Calculate m/z
448.100565
Status
Curated
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)
PJZKCQPCHMMPJZ-LCAKQTEZSA-N
InChi (Click to copy)
InChI=1S/C21H20O11/c1-7-13(25)15(27)17(29)21(30-7)32-19-11(24)6-10(23)12-14(26)16(28)18(31-20(12)19)8-2-4-9(22)5-3-8/h2-7,13,15,17,21-25,27-29H,1H3/t7-,13-,15+,17+,21-/m0/s1
SMILES (Click to copy)
C1(O)=C(O[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)C2OC(C3C=CC(O)=CC=3)=C(O)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FFAGS0007
PubChem CID
53232356

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 365.29
Topological Polar Surface Area 192.35
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 11
logP 2.82
Molar Refractivity 110.23

Admin

Created at
-
Updated at
12th Nov 2021