Structure Database (LMSD)
Systematic Name
Pelargonidin 3-O-[2-O-(β-D-xylopyranosyl)-6-O-(malonyl)-β-D-galactopyranoside]
Synonyms
No other lipid differing only in stereochemistry/bond geometry found
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)
OABKSQGALJKHFZ-XBTJVSBSSA-O
InChi (Click to copy)
InChI=1S/C29H30O17/c30-12-3-1-11(2-4-12)26-18(7-14-15(32)5-13(31)6-17(14)43-26)44-29-27(46-28-25(40)22(37)16(33)9-42-28)24(39)23(38)19(45-29)10-41-21(36)8-20(34)35/h1-7,16,19,22-25,27-29,33,37-40H,8-10H2,(H3-,30,31,32,34,35)/p+1/t16-,19-,22+,23+,24+,25-,27-,28+,29-/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]4[C@H](O)[C@@H](O)[C@H](O)CO4)[C@@H](O)[C@@H](O)[C@@H](COC(CC(O)=O)=O)O3)=CC=2C(O)=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
46
Rings
5
Aromatic Rings
3
Rotatable Bonds
10
Van der Waals Molecular Volume
540.11
Topological Polar Surface Area
277.80
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
17
logP
2.31
Molar Refractivity
153.79
Admin
Created at
-
Updated at
28th Sep 2021