Structure Database (LMSD)
Common Name
Kaempferol 3-neohesperidoside-7-(2''-p-coumarylglucoside)
Systematic Name
Synonyms
3D model of Kaempferol 3-neohesperidoside-7-(2''-p-coumarylglucoside)
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)
UDSPVVBVMAWQTL-ZPEFJKHXSA-N
InChi (Click to copy)
InChI=1S/C42H46O22/c1-16-28(49)32(53)35(56)40(57-16)64-39-34(55)30(51)25(15-44)61-42(39)63-37-31(52)27-22(47)12-21(13-23(27)59-36(37)18-5-9-20(46)10-6-18)58-41-38(33(54)29(50)24(14-43)60-41)62-26(48)11-4-17-2-7-19(45)8-3-17/h2-13,16,24-25,28-30,32-35,38-47,49-51,53-56H,14-15H2,1H3/b11-4+/t16-,24+,25+,28-,29+,30+,32+,33-,34-,35+,38+,39+,40-,41+,42-/m0/s1
SMILES (Click to copy)
C(O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC1=CC2OC(C3C=CC(O)=CC=3)=C(O[C@H]3[C@H](O[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1)(/C=C/C1=CC=C(O)C=C1)=O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
64
Rings
7
Aromatic Rings
4
Rotatable Bonds
13
Van der Waals Molecular Volume
764.10
Topological Polar Surface Area
360.86
Hydrogen Bond Donors
12
Hydrogen Bond Acceptors
22
logP
3.82
Molar Refractivity
221.04
Admin
Created at
-
Updated at
26th Oct 2021