Structure Database (LMSD)
Common Name
Scoparin 2''-O-rhamnoside
Systematic Name
Synonyms
3D model of Scoparin 2''-O-rhamnoside
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)
UBWXCUKKZPNFTJ-VVVHOGNVSA-N
InChi (Click to copy)
InChI=1S/C28H32O15/c1-9-20(34)22(36)24(38)28(40-9)43-27-23(37)21(35)17(8-29)42-26(27)19-13(32)6-12(31)18-14(33)7-15(41-25(18)19)10-3-4-11(30)16(5-10)39-2/h3-7,9,17,20-24,26-32,34-38H,8H2,1-2H3/t9-,17+,20-,21+,22+,23-,24+,26-,27+,28-/m0/s1
SMILES (Click to copy)
C1(O)=C([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)C2OC(C3C=C(OC)C(O)=CC=3)=CC(=O)C=2C(O)=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
43
Rings
5
Aromatic Rings
3
Rotatable Bonds
6
Van der Waals Molecular Volume
509.19
Topological Polar Surface Area
253.34
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
15
logP
2.71
Molar Refractivity
148.61
Admin
Created at
-
Updated at
30th Sep 2021