Structure Database (LMSD)
Common Name
Acetylmalonylawobanin
Systematic Name
Delphinidin 3-O-[6-O-(p-coumaroyl)-β-D-glucopyranoside]-5-O-[4-O-acetyl-6-O-malonyl-β-D-glucopyranoside]
Synonyms
3D model of Acetylmalonylawobanin
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
String Representations
InChiKey (Click to copy)
DBWMGCIKSXJMRD-DXTZFQQPSA-O
InChi (Click to copy)
InChI=1S/C41H40O23/c1-16(42)59-39-28(15-58-31(50)13-29(47)48)64-41(37(56)35(39)54)61-25-11-20(44)10-24-21(25)12-26(38(60-24)18-8-22(45)32(51)23(46)9-18)62-40-36(55)34(53)33(52)27(63-40)14-57-30(49)7-4-17-2-5-19(43)6-3-17/h2-12,27-28,33-37,39-41,52-56H,13-15H2,1H3,(H5-,43,44,45,46,47,48,49,51)/p+1/t27-,28-,33-,34+,35-,36-,37-,39-,40-,41-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](OC(=O)C)[C@@H](COC(CC(=O)O)=O)O2)=CC(O)=CC2[O+]=C(C3C=C(O)C(O)=C(O)C=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)/C=C/C4C=CC(O)=CC=4)O3)=CC1=2
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Viridiplantae
(#33090)
Flavonoid imported from http://metabolomics.jp/
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
64
Rings
6
Aromatic Rings
4
Rotatable Bonds
17
Van der Waals Molecular Volume
761.35
Topological Polar Surface Area
370.86
Hydrogen Bond Donors
11
Hydrogen Bond Acceptors
23
logP
3.56
Molar Refractivity
214.29
Admin
Created at
-
Updated at
15th Oct 2021