Structure Database (LMSD)
Common Name
Kaempferol 3-(4''-(E)-p-coumarylrobinobioside)-7-rhamnoside
Systematic Name
Synonyms
3D model of Kaempferol 3-(4''-(E)-p-coumarylrobinobioside)-7-rhamnoside
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)
WVHDCAPOGJJVCD-RSCZHDKASA-N
InChi (Click to copy)
InChI=1S/C42H46O21/c1-16-28(47)31(50)34(53)40(57-16)56-15-25-38(62-26(46)12-5-18-3-8-20(43)9-4-18)33(52)36(55)42(61-25)63-39-30(49)27-23(45)13-22(59-41-35(54)32(51)29(48)17(2)58-41)14-24(27)60-37(39)19-6-10-21(44)11-7-19/h3-14,16-17,25,28-29,31-36,38,40-45,47-48,50-55H,15H2,1-2H3/b12-5+/t16-,17-,25+,28-,29-,31+,32+,33+,34+,35+,36+,38-,40+,41-,42-/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)=CC2OC(C3C=CC(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@@H](OC(/C=C/C4C=CC(O)=CC=4)=O)[C@@H](CO[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)O3)C(=O)C=2C(O)=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
63
Rings
7
Aromatic Rings
4
Rotatable Bonds
12
Van der Waals Molecular Volume
755.31
Topological Polar Surface Area
340.63
Hydrogen Bond Donors
11
Hydrogen Bond Acceptors
21
logP
4.56
Molar Refractivity
219.14
Admin
Created at
-
Updated at
4th Oct 2021