Structure Database (LMSD)

Systematic Name
6-Hydroxypelargonidin 3-glucoside
Synonyms
LM ID
LMPK12010423
Formula
C21H21O11
Exact Mass
Calculate m/z
449.10839
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)
XLFIHBGWQPLWMM-FKRBRYKNSA-O
InChi (Click to copy)
InChI=1S/C21H20O11/c22-7-14-17(27)18(28)19(29)21(32-14)31-13-5-10-12(6-11(24)16(26)15(10)25)30-20(13)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t14-,17-,18+,19-,21-/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)O3)=CC=2C(O)=C1O

Other Databases

METABOLOMICS ID
FL7AEAGL0002
PubChem CID
23250947

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 366.61
Topological Polar Surface Area 193.67
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 11
logP 2.10
Molar Refractivity 110.16

Admin

Created at
-
Updated at
23rd Sep 2021