Structure Database (LMSD)
Common Name
Scutellarein 6-metnyl ether 7-neohesperidoside
Systematic Name
Synonyms
- Hispidulin 7-neohesperidoside
3D model of Scutellarein 6-metnyl ether 7-neohesperidoside
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)
HVGMINHJTDNOLV-ZTJBHOJDSA-N
InChi (Click to copy)
InChI=1S/C28H32O15/c1-10-19(32)22(35)24(37)27(39-10)43-26-23(36)20(33)17(9-29)42-28(26)41-16-8-15-18(21(34)25(16)38-2)13(31)7-14(40-15)11-3-5-12(30)6-4-11/h3-8,10,17,19-20,22-24,26-30,32-37H,9H2,1-2H3/t10-,17+,19-,20+,22+,23-,24+,26+,27-,28+/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)[C@@H](O)[C@H](O)[C@@H](CO)O2)=CC2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C(O)=C1OC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
43
Rings
5
Aromatic Rings
3
Rotatable Bonds
7
Van der Waals Molecular Volume
509.19
Topological Polar Surface Area
242.34
Hydrogen Bond Donors
8
Hydrogen Bond Acceptors
15
logP
2.96
Molar Refractivity
149.14
Admin
Created at
-
Updated at
26th Oct 2021