Structure Database (LMSD)

Systematic Name
Peonidin 3-(6''-acetylglucoside)
Synonyms
LM ID
LMPK12010242
Formula
C24H25O12
Exact Mass
Calculate m/z
505.134605
Status
Active
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)
MBSKDCPWFSMEFD-WKKMNAASSA-O
InChi (Click to copy)
InChI=1S/C24H24O12/c1-10(25)33-9-19-20(29)21(30)22(31)24(36-19)35-18-8-13-15(28)6-12(26)7-16(13)34-23(18)11-3-4-14(27)17(5-11)32-2/h3-8,19-22,24,29-31H,9H2,1-2H3,(H2-,26,27,28)/p+1/t19-,20-,21+,22-,24-/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](COC(=O)C)O3)=CC=2C(O)=C1

Other Databases

CHEBI ID
75697
METABOLOMICS ID
FL7AADGL0011
PubChem CID
72193652

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 4
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 424.66
Topological Polar Surface Area 188.74
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 12
logP 2.97
Molar Refractivity 124.60

Admin

Created at
-
Updated at
13th Dec 2021