Structure Database (LMSD)
Common Name
Quercetagetin 7-methyl ether 3-(2'''-caffeoylglucosyl)-(1->2)-glucuronide
Systematic Name
Synonyms
3D model of Quercetagetin 7-methyl ether 3-(2'''-caffeoylglucosyl)-(1->2)-glucuronide
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)
LXRXCGFZDXOZBX-NKVHLHRZSA-N
InChi (Click to copy)
InChI=1S/C37H36O22/c1-53-19-10-18-22(25(46)23(19)44)26(47)31(30(54-18)13-4-6-15(40)17(42)9-13)57-37-34(29(50)28(49)32(58-37)35(51)52)59-36-33(27(48)24(45)20(11-38)55-36)56-21(43)7-3-12-2-5-14(39)16(41)8-12/h2-10,20,24,27-29,32-34,36-42,44-46,48-50H,11H2,1H3,(H,51,52)/b7-3+/t20-,24-,27+,28+,29+,32+,33-,34-,36+,37-/m1/s1
SMILES (Click to copy)
C1C=C(O)C(O)=CC=1C1=C(O[C@H]2[C@H](O[C@H]3[C@H](OC(/C=C/C4C=CC(O)=C(O)C=4)=O)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O2)C(=O)C2C(O)=C(O)C(OC)=CC=2O1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
59
Rings
6
Aromatic Rings
4
Rotatable Bonds
12
Van der Waals Molecular Volume
687.32
Topological Polar Surface Area
366.63
Hydrogen Bond Donors
12
Hydrogen Bond Acceptors
22
logP
3.11
Molar Refractivity
197.11
Admin
Created at
-
Updated at
3rd Nov 2021