Structure Database (LMSD)

Systematic Name
Pelargonidin 5-galactoside
Synonyms
LM ID
LMPK12010093
Formula
C21H21O10
Exact Mass
Calculate m/z
433.113475
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Anthocyanidins [PK1201]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
AFRWRFLTMADQHJ-WVXKDWSHSA-O
InChi (Click to copy)
InChI=1S/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-6-11(24)5-14-12(15)7-13(25)20(29-14)9-1-3-10(23)4-2-9/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25)/p+1/t16-,17+,18+,19-,21-/m1/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=CC(O)=CC=3)C(O)=CC=2C(O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O2)=C1

Other Databases

METABOLOMICS ID
FL7AAAGS0005
PubChem CID
44256698

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 357.82
Topological Polar Surface Area 173.44
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 10
logP 2.39
Molar Refractivity 108.50

Admin

Created at
-
Updated at
9th Dec 2021