Structure Database (LMSD)

Systematic Name
Pelargonidin 7-glucoside
Synonyms
LM ID
LMPK12010094
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)
GERSXJCNRVUQDS-GQUPQBGVSA-O
InChi (Click to copy)
InChI=1S/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)29-11-5-13(24)12-7-14(25)20(30-15(12)6-11)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)=CC(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=CC2[O+]=C(C3C=CC(O)=CC=3)C(O)=CC1=2

Other Databases

METABOLOMICS ID
FL7AAAGS0006
PubChem CID
44256699

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
3rd Oct 2021