Structure Database (LMSD)
Common Name
Kaempferol 3-(2''-caffeyllaminaribioside)-7-rhamnoside
Systematic Name
Synonyms
3D model of Kaempferol 3-(2''-caffeyllaminaribioside)-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)
MKEHIHDELIMSAJ-FHLMRYBFSA-N
InChi (Click to copy)
InChI=1S/C42H46O23/c1-15-28(50)32(54)34(56)40(58-15)59-19-11-22(48)27-23(12-19)60-36(17-4-6-18(45)7-5-17)38(31(27)53)65-42-39(63-26(49)9-3-16-2-8-20(46)21(47)10-16)37(30(52)25(14-44)62-42)64-41-35(57)33(55)29(51)24(13-43)61-41/h2-12,15,24-25,28-30,32-35,37,39-48,50-52,54-57H,13-14H2,1H3/b9-3+/t15-,24+,25+,28-,29+,30+,32+,33-,34+,35+,37-,39+,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](OC(/C=C/C4C=C(O)C(O)=CC=4)=O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
65
Rings
7
Aromatic Rings
4
Rotatable Bonds
13
Van der Waals Molecular Volume
772.89
Topological Polar Surface Area
381.09
Hydrogen Bond Donors
13
Hydrogen Bond Acceptors
23
logP
3.52
Molar Refractivity
222.71
Admin
Created at
-
Updated at
19th Oct 2021