Structure Database (LMSD)
Systematic Name
Pelargonidin 3-(2G-glucosylrutinoside)
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)
YGSWCXGIDLPEGH-BDODLKNYSA-O
InChi (Click to copy)
InChI=1S/C33H40O19/c1-11-21(38)24(41)27(44)31(47-11)46-10-20-23(40)26(43)30(52-32-28(45)25(42)22(39)19(9-34)50-32)33(51-20)49-18-8-15-16(37)6-14(36)7-17(15)48-29(18)12-2-4-13(35)5-3-12/h2-8,11,19-28,30-34,38-45H,9-10H2,1H3,(H2-,35,36,37)/p+1/t11-,19+,20+,21-,22+,23+,24+,25-,26-,27+,28+,30+,31+,32-,33+/m0/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=CC(O)=CC=3)C(O[C@H]3[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)O3)=CC=2C(O)=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
52
Rings
6
Aromatic Rings
3
Rotatable Bonds
9
Van der Waals Molecular Volume
619.81
Topological Polar Surface Area
315.65
Hydrogen Bond Donors
12
Hydrogen Bond Acceptors
19
logP
2.22
Molar Refractivity
177.96
Admin
Created at
-
Updated at
25th Sep 2021