Structure Database (LMSD)

Common Name
Scutellarein 7-xylosyl-(1->4)rhamnoside
Systematic Name
Synonyms
LM ID
LMPK12111111
Formula
C26H28O14
Exact Mass
Calculate m/z
564.14791
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)
PWSLQEGYLXOJNB-UOXIVHGRSA-N
InChi (Click to copy)
InChI=1S/C26H28O14/c1-9-24(40-25-22(34)18(30)13(29)8-36-25)21(33)23(35)26(37-9)39-16-7-15-17(20(32)19(16)31)12(28)6-14(38-15)10-2-4-11(27)5-3-10/h2-7,9,13,18,21-27,29-35H,8H2,1H3/t9-,13+,18-,21-,22+,23+,24-,25-,26-/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)CO3)[C@H](C)O2)=CC2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C(O)=C1O

Other Databases

METABOLOMICS ID
FL3FEAGS0007
PubChem CID
44258425

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 5
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 465.80
Topological Polar Surface Area 233.11
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 14
logP 3.01
Molar Refractivity 137.73

Admin

Created at
-
Updated at
4th Jan 2022