Structure Database (LMSD)
Common Name
Quercetin 3-(2''-sinapoylglucoside)-3'-(6''-sinapoylglucoside)-4'-glucoside
Systematic Name
Synonyms
3D model of Quercetin 3-(2''-sinapoylglucoside)-3'-(6''-sinapoylglucoside)-4'-glucoside
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)
MSTNHYRQLRIDJE-WNLBISQXSA-N
InChi (Click to copy)
InChI=1S/C55H60O30/c1-73-29-11-21(12-30(74-2)39(29)62)5-9-36(60)77-20-35-43(66)46(69)49(72)54(83-35)80-27-15-23(7-8-26(27)79-53-48(71)45(68)41(64)33(18-56)81-53)50-51(44(67)38-25(59)16-24(58)17-28(38)78-50)85-55-52(47(70)42(65)34(19-57)82-55)84-37(61)10-6-22-13-31(75-3)40(63)32(14-22)76-4/h5-17,33-35,41-43,45-49,52-59,62-66,68-72H,18-20H2,1-4H3/b9-5+,10-6+/t33-,34-,35-,41-,42-,43-,45+,46+,47+,48-,49-,52-,53-,54-,55+/m1/s1
SMILES (Click to copy)
C1C=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)/C=C/C3C=C(OC)C(O)=C(OC)C=3)O2)=CC=1C1=C(O[C@H]2[C@H](OC(/C=C/C3C=C(OC)C(O)=C(OC)C=3)=O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C(=O)C2C(O)=CC(O)=CC=2O1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
85
Rings
8
Aromatic Rings
5
Rotatable Bonds
22
Van der Waals Molecular Volume
1022.86
Topological Polar Surface Area
464.54
Hydrogen Bond Donors
14
Hydrogen Bond Acceptors
30
logP
4.43
Molar Refractivity
291.93
Admin
Created at
-
Updated at
4th Jan 2022