Structure Database (LMSD)
Systematic Name
Pelargonidin 3-gentiobioside
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)
FFLWSYWCEZNCNG-ZOTFFYTFSA-O
InChi (Click to copy)
InChI=1S/C27H30O15/c28-8-17-19(32)21(34)23(36)26(41-17)38-9-18-20(33)22(35)24(37)27(42-18)40-16-7-13-14(31)5-12(30)6-15(13)39-25(16)10-1-3-11(29)4-2-10/h1-7,17-24,26-28,32-37H,8-9H2,(H2-,29,30,31)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/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](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)O3)=CC=2C(O)=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
42
Rings
5
Aromatic Rings
3
Rotatable Bonds
7
Van der Waals Molecular Volume
493.21
Topological Polar Surface Area
254.66
Hydrogen Bond Donors
10
Hydrogen Bond Acceptors
15
logP
1.93
Molar Refractivity
144.18
Admin
Created at
-
Updated at
21st Sep 2021