Structure Database (LMSD)
Common Name
Orientin 4'-O-glucoside-2''-O-rhamnoside
Systematic Name
Synonyms
3D model of Orientin 4'-O-glucoside-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)
WWLPZRSACWPVRA-INYYHLLOSA-N
InChi (Click to copy)
InChI=1S/C33H40O20/c1-9-21(40)24(43)27(46)32(48-9)53-31-26(45)23(42)17(7-34)50-30(31)20-13(38)5-12(37)19-14(39)6-16(49-29(19)20)10-2-3-15(11(36)4-10)51-33-28(47)25(44)22(41)18(8-35)52-33/h2-6,9,17-18,21-28,30-38,40-47H,7-8H2,1H3/t9-,17+,18+,21-,22+,23+,24+,25-,26-,27+,28+,30-,31+,32-,33+/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(O)C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=CC=3)=CC(=O)C=2C(O)=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
53
Rings
6
Aromatic Rings
3
Rotatable Bonds
8
Van der Waals Molecular Volume
627.28
Topological Polar Surface Area
345.56
Hydrogen Bond Donors
13
Hydrogen Bond Acceptors
20
logP
1.60
Molar Refractivity
179.51
Admin
Created at
-
Updated at
30th Sep 2021