Structure Database (LMSD)
Common Name
Scutellarein 6,4'-dimethyl ether 7-(2'''-acetylrutinoside)
Systematic Name
Synonyms
- Isolinariin A
3D model of Scutellarein 6,4'-dimethyl ether 7-(2'''-acetylrutinoside)
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)
MGBQEYYOKCRLKS-BEQKOPLYSA-N
InChi (Click to copy)
InChI=1S/C31H36O16/c1-12-22(34)26(38)29(44-13(2)32)31(43-12)42-11-20-23(35)25(37)27(39)30(47-20)46-19-10-18-21(24(36)28(19)41-4)16(33)9-17(45-18)14-5-7-15(40-3)8-6-14/h5-10,12,20,22-23,25-27,29-31,34-39H,11H2,1-4H3/t12-,20+,22-,23+,25-,26+,27+,29+,30+,31+/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]3[C@H](OC(=O)C)[C@H](O)[C@@H](O)[C@H](C)O3)O2)=CC2OC(C3C=CC(OC)=CC=3)=CC(=O)C=2C(O)=C1OC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
47
Rings
5
Aromatic Rings
3
Rotatable Bonds
10
Van der Waals Molecular Volume
567.24
Topological Polar Surface Area
237.41
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
16
logP
3.83
Molar Refractivity
163.57
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Created at
-
Updated at
25th Sep 2021