Structure Database (LMSD)

O OH O OH O OH OH OH OH OH + O HO
Systematic Name
Petunidin 3-glucoside
Synonyms
LM ID
LMPK12010349
Formula
C22H23O12
Exact Mass
Calculate m/z
479.118955
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
CCQDWIRWKWIUKK-QKYBYQKWSA-O
InChi (Click to copy)
InChI=1S/C22H22O12/c1-31-14-3-8(2-12(26)17(14)27)21-15(6-10-11(25)4-9(24)5-13(10)32-21)33-22-20(30)19(29)18(28)16(7-23)34-22/h2-6,16,18-20,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27)/p+1/t16-,18-,19+,20-,22-/m1/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=C(OC)C(O)=C(O)C=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=CC=2C(O)=C1

References

Taxonomy Information

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

Other Databases

KEGG ID
C12139
CHEBI ID
31985
METABOLOMICS ID
FL7AAHGL0001
PubChem CID
443651

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 392.70
Topological Polar Surface Area 202.90
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 12
logP 2.11
Molar Refractivity 116.71

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Created at
-
Updated at
8th Jun 2021