Structure Database (LMSD)

Common Name
8-C-Methylkaempferol 7-glucoside
Systematic Name
Synonyms
LM ID
LMPK12111837
Formula
C22H22O11
Exact Mass
Calculate m/z
462.116215
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)
LXTBWDQLIZCNAP-RHFWWFLOSA-N
InChi (Click to copy)
InChI=1S/C22H22O11/c1-8-12(31-22-19(30)17(28)15(26)13(7-23)32-22)6-11(25)14-16(27)18(29)21(33-20(8)14)9-2-4-10(24)5-3-9/h2-6,13,15,17,19,22-26,28-30H,7H2,1H3/t13-,15-,17+,19-,22-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C(C)C2OC(C3C=CC(O)=CC=3)=C(O)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAAGM0002
PubChem CID
44258909

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 382.59
Topological Polar Surface Area 192.35
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 11
logP 2.68
Molar Refractivity 115.20

Admin

Created at
-
Updated at
11th Nov 2021