Structure Database (LMSD)
Systematic Name
Petunidin 3-O-[6-O-(4-O-(4-O-(β-D-glucopyranosyl)-feruloyl)-α-L-rhamnopyranosyl)-β-D-glucopyranoside]- 5-O-[β-D-glucopyranoside]
Synonyms
3D model of
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)
DIZCGGRSLSQEOO-HSBAATGTSA-O
InChi (Click to copy)
InChI=1S/C44H50O24/c1-16-40(68-30(49)7-5-17-4-6-21(47)25(8-17)59-2)36(55)39(58)42(62-16)61-15-29-33(52)35(54)38(57)44(67-29)65-27-13-20-23(63-41(27)18-9-22(48)31(50)26(10-18)60-3)11-19(46)12-24(20)64-43-37(56)34(53)32(51)28(14-45)66-43/h4-13,16,28-29,32-40,42-45,51-58H,14-15H2,1-3H3,(H3-,46,47,48,49,50)/p+1/t16-,28+,29+,32+,33+,34-,35-,36-,37+,38+,39+,40-,42+,43+,44+/m0/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=C(O)C(O)=C(OC)C=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O)[C@H](O)[C@@H](OC(/C=C/C5C=C(OC)C(O)=CC=5)=O)[C@H](C)O4)O3)=CC=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C1
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Viridiplantae
(#33090)
Flavonoid imported from http://metabolomics.jp/
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
68
Rings
7
Aromatic Rings
4
Rotatable Bonds
15
Van der Waals Molecular Volume
817.60
Topological Polar Surface Area
380.64
Hydrogen Bond Donors
13
Hydrogen Bond Acceptors
24
logP
3.56
Molar Refractivity
233.84
Admin
Created at
-
Updated at
20th Dec 2021