Structure Database (LMSD)
Common Name
Quercetin 3-(6''''-p-coumarylsophorotrioside)
Systematic Name
Synonyms
3D model of Quercetin 3-(6''''-p-coumarylsophorotrioside)
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)
FMSINIOOEFEVRZ-XVWMUIDLSA-N
InChi (Click to copy)
InChI=1S/C42H46O24/c43-12-23-29(52)34(57)39(41(61-23)64-37-31(54)27-21(49)10-18(46)11-22(27)60-36(37)16-4-7-19(47)20(48)9-16)66-42-38(33(56)28(51)24(13-44)62-42)65-40-35(58)32(55)30(53)25(63-40)14-59-26(50)8-3-15-1-5-17(45)6-2-15/h1-11,23-25,28-30,32-35,38-49,51-53,55-58H,12-14H2/b8-3+/t23-,24-,25-,28-,29-,30-,32+,33+,34+,35-,38-,39-,40+,41+,42+/m1/s1
SMILES (Click to copy)
C(OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C(C3C=C(O)C(O)=CC=3)OC3C=C(O)C=C(O)C=3C2=O)O1)(/C=C/C1C=CC(O)=CC=1)=O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
66
Rings
7
Aromatic Rings
4
Rotatable Bonds
14
Van der Waals Molecular Volume
781.68
Topological Polar Surface Area
401.32
Hydrogen Bond Donors
14
Hydrogen Bond Acceptors
24
logP
3.13
Molar Refractivity
224.51
Admin
Created at
-
Updated at
10th Dec 2021