Structure Database (LMSD)
Systematic Name
Peonidin acetyl 3,5-diglucoside
Synonyms
3D model of
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)
KOJLDSZARRTMAS-FYBHVKCMSA-O
InChi (Click to copy)
InChI=1S/C30H34O17/c1-11(32)42-10-21-23(36)25(38)27(40)30(47-21)45-19-8-14-16(43-28(19)12-3-4-15(34)18(5-12)41-2)6-13(33)7-17(14)44-29-26(39)24(37)22(35)20(9-31)46-29/h3-8,20-27,29-31,35-40H,9-10H2,1-2H3,(H-,33,34)/p+1/t20-,21-,22-,23-,24+,25+,26-,27-,29-,30-/m1/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=C(OC)C(O)=CC=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(C)=O)O3)=CC=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
47
Rings
5
Aromatic Rings
3
Rotatable Bonds
10
Van der Waals Molecular Volume
560.05
Topological Polar Surface Area
269.96
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
17
logP
2.16
Molar Refractivity
160.38
Admin
Created at
-
Updated at
13th Dec 2021