Structure Database (LMSD)

Common Name
Kaempferol 3-(4''-acetyl-6''-p-coumarylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12111793
Formula
C32H28O14
Exact Mass
Calculate m/z
636.14791
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)
JAEYMNWXBQIRKF-SVOQXCIWSA-N
InChi (Click to copy)
InChI=1S/C32H28O14/c1-15(33)43-30-23(14-42-24(38)11-4-16-2-7-18(34)8-3-16)45-32(28(41)27(30)40)46-31-26(39)25-21(37)12-20(36)13-22(25)44-29(31)17-5-9-19(35)10-6-17/h2-13,23,27-28,30,32,34-37,40-41H,14H2,1H3/b11-4+/t23-,27-,28-,30-,32+/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](OC(C)=O)[C@@H](COC(/C=C/C4C=CC(O)=CC=4)=O)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAAGL0071
PubChem CID
14162295

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 5
Aromatic Rings 4
Rotatable Bonds 10
Van der Waals Molecular Volume 542.86
Topological Polar Surface Area 224.72
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 14
logP 4.91
Molar Refractivity 161.03

Admin

Created at
-
Updated at
5th Jan 2022