Structure Database (LMSD)
Common Name
Kaempferol 3-isorhamninoside-7-rhamnoside
Systematic Name
Synonyms
3D model of Kaempferol 3-isorhamninoside-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)
MFMPPIGSYYTBKG-HXDZBBNHSA-N
InChi (Click to copy)
InChI=1S/C39H50O23/c1-11-21(42)25(46)29(50)37(55-11)58-16-8-17(41)20-18(9-16)59-34(14-4-6-15(40)7-5-14)35(24(20)45)62-39-31(52)27(48)23(44)19(60-39)10-54-36-32(53)28(49)33(13(3)57-36)61-38-30(51)26(47)22(43)12(2)56-38/h4-9,11-13,19,21-23,25-33,36-44,46-53H,10H2,1-3H3/t11-,12-,13-,19+,21-,22-,23-,25+,26+,27-,28-,29+,30+,31+,32+,33-,36+,37-,38-,39-/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](O)[C@@H](CO[C@H]4[C@H](O)[C@H](O)[C@@H](O[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@H](C)O4)O3)C(=O)C=2C(O)=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
62
Rings
7
Aromatic Rings
3
Rotatable Bonds
10
Van der Waals Molecular Volume
745.09
Topological Polar Surface Area
375.32
Hydrogen Bond Donors
13
Hydrogen Bond Acceptors
23
logP
2.87
Molar Refractivity
211.91
Admin
Created at
-
Updated at
6th Jan 2022