Structure Database (LMSD)
Common Name
Kaempferol 3-(3''-p-coumaryl-6''-ferulylglucoside)
Systematic Name
Synonyms
3D model of Kaempferol 3-(3''-p-coumaryl-6''-ferulylglucoside)
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Viridiplantae
(#33090)
Flavonoid imported from http://metabolomics.jp/
String Representations
InChiKey (Click to copy)
XPIXCPCSKJDZLU-HRYAKSFCSA-N
InChi (Click to copy)
InChI=1S/C40H34O16/c1-51-28-16-21(4-13-26(28)44)6-14-31(46)52-19-30-34(48)38(55-32(47)15-5-20-2-9-23(41)10-3-20)36(50)40(54-30)56-39-35(49)33-27(45)17-25(43)18-29(33)53-37(39)22-7-11-24(42)12-8-22/h2-18,30,34,36,38,40-45,48,50H,19H2,1H3/b14-6+,15-5+/t30-,34-,36-,38+,40+/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](OC(=O)/C=C/C4C=CC(O)=CC=4)[C@H](O)[C@@H](COC(/C=C/C4C=CC(O)=C(OC)C=4)=O)O3)C(=O)C=2C(O)=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
56
Rings
6
Aromatic Rings
5
Rotatable Bonds
13
Van der Waals Molecular Volume
665.02
Topological Polar Surface Area
254.18
Hydrogen Bond Donors
7
Hydrogen Bond Acceptors
16
logP
6.32
Molar Refractivity
199.05
Admin
Created at
-
Updated at
6th Jan 2022