Structure Database (LMSD)
Common Name
Acacetin 7-Rhamnosyl-(1->6)[2''-acetylglucosyl-(1->2)glucoside]
Systematic Name
Synonyms
3D model of Acacetin 7-Rhamnosyl-(1->6)[2''-acetylglucosyl-(1->2)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)
CQFQVWGFHLOJEI-NLXCLBGLSA-N
InChi (Click to copy)
InChI=1S/C36H44O20/c1-13-25(41)28(44)31(47)34(50-13)49-12-23-27(43)30(46)33(56-36-32(51-14(2)38)29(45)26(42)22(11-37)54-36)35(55-23)52-17-8-18(39)24-19(40)10-20(53-21(24)9-17)15-4-6-16(48-3)7-5-15/h4-10,13,22-23,25-37,39,41-47H,11-12H2,1-3H3/t13-,22+,23+,25-,26+,27+,28+,29-,30-,31+,32+,33+,34+,35+,36-/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O[C@H]3[C@H](OC(=O)C)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@H](O)[C@H](O)[C@@H](CO[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)O2)C=C2OC(C3C=CC(OC)=CC=3)=CC(=O)C2=C(O)C=1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
56
Rings
6
Aromatic Rings
3
Rotatable Bonds
12
Van der Waals Molecular Volume
676.54
Topological Polar Surface Area
309.40
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
20
logP
3.37
Molar Refractivity
192.70
Admin
Created at
-
Updated at
4th Jan 2022