Structure Database (LMSD)

Common Name
Kaempferol 3-(2'',4''-diacetylrhamnoside)
Systematic Name
Synonyms
LM ID
LMPK12111888
Formula
C25H24O12
Exact Mass
Calculate m/z
516.12678
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)
VWQNZPASHLNLEM-WKSZPJAWSA-N
InChi (Click to copy)
InChI=1S/C25H24O12/c1-10-21(34-11(2)26)20(32)24(35-12(3)27)25(33-10)37-23-19(31)18-16(30)8-15(29)9-17(18)36-22(23)13-4-6-14(28)7-5-13/h4-10,20-21,24-25,28-30,32H,1-3H3/t10-,20+,21-,24+,25-/m0/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC(O)=CC=3)=C(O[C@H]3[C@H](OC(C)=O)[C@H](O)[C@@H](OC(C)=O)[C@H](C)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAAGS0052
PubChem CID
14825858

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 4
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 438.00
Topological Polar Surface Area 184.26
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 12
logP 4.26
Molar Refractivity 127.66

Admin

Created at
-
Updated at
5th Jan 2022