Structure Database (LMSD)

O O OH HO OH O O O O O HO + O OH O HO OH OH
Systematic Name
Cyanidin 3-(6''-dioxalylglucoside)
Synonyms
LM ID
LMPK12010225
Formula
C25H21O17
Exact Mass
Calculate m/z
593.07788
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)
NVVPFBWPZCYUJK-SYEQPEDASA-O
InChi (Click to copy)
InChI=1S/C25H20O17/c26-9-4-12(28)10-6-15(20(39-14(10)5-9)8-1-2-11(27)13(29)3-8)40-25-19(32)18(31)17(30)16(41-25)7-38-23(36)24(37)42-22(35)21(33)34/h1-6,16-19,25,30-32H,7H2,(H4-,26,27,28,29,33,34,36,37)/p+1/t16-,17-,18+,19-,25-/m1/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=CC(O)=C(O)C=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)C(=O)OC(C(O)=O)=O)O3)=CC=2C(O)=C1

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL7AACGL0116
PubChem CID
44256830

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 4
Aromatic Rings 3
Rotatable Bonds 10
Van der Waals Molecular Volume 477.99
Topological Polar Surface Area 280.41
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 17
logP 0.80
Molar Refractivity 132.77

Admin

Created at
-
Updated at
20th Dec 2021