Structure Database (LMSD)

Common Name
Oxycoccicyanin
Systematic Name
5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(β-D-glucopyranosyloxy)-1-benzopyrylium
Synonyms
  • Peonidin 3-O-beta-D-glucopyranoside
  • Glucopeonidin
  • Peonidin 3-glucoside
LM ID
LMPK12010233
Formula
C22H23O11
Exact Mass
Calculate m/z
463.12404
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

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/
Vaccinium padifolium (#180765)
Magnoliopsida (#3398)
Anthocyanins in blue berries of Vaccinium padifolium,
Phytochemistry, 1999

String Representations

InChiKey (Click to copy)
ZZWPMFROUHHAKY-OUUKCGNVSA-O
InChi (Click to copy)
InChI=1S/C22H22O11/c1-30-15-4-9(2-3-12(15)25)21-16(7-11-13(26)5-10(24)6-14(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22/h2-7,17-20,22-23,27-29H,8H2,1H3,(H2-,24,25,26)/p+1/t17-,18-,19+,20-,22-/m1/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=C(OC)C(O)=CC=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=CC=2C(O)=C1

Other Databases

KEGG ID
C12141
HMDB ID
HMDB0013689
CHEBI ID
74793
METABOLOMICS ID
FL7AADGL0002
PubChem CID
443654

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 383.91
Topological Polar Surface Area 182.67
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 11
logP 2.40
Molar Refractivity 115.05

Admin

Created at
-
Updated at
2nd Dec 2024