Structure Database (LMSD)
Common Name
Syringetin 3-rutinoside-7-glucoside
Systematic Name
Synonyms
3D model of Syringetin 3-rutinoside-7-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)
AKOYMFNXEITYAK-HYTQMLHASA-N
InChi (Click to copy)
InChI=1S/C35H44O22/c1-10-20(38)25(43)28(46)33(52-10)51-9-18-23(41)27(45)30(48)35(56-18)57-32-24(42)19-13(37)6-12(53-34-29(47)26(44)22(40)17(8-36)55-34)7-14(19)54-31(32)11-4-15(49-2)21(39)16(5-11)50-3/h4-7,10,17-18,20,22-23,25-30,33-41,43-48H,8-9H2,1-3H3/t10-,17+,18+,20-,22+,23+,25+,26-,27-,28+,29+,30+,33+,34+,35-/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=CC2OC(C3C=C(OC)C(O)=C(OC)C=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](C)O4)O3)C(=O)C=2C(O)=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
57
Rings
6
Aromatic Rings
3
Rotatable Bonds
11
Van der Waals Molecular Volume
679.46
Topological Polar Surface Area
353.02
Hydrogen Bond Donors
12
Hydrogen Bond Acceptors
22
logP
1.86
Molar Refractivity
193.13
Admin
Created at
-
Updated at
24th Sep 2021