Structure Database (LMSD)

Systematic Name
Cyanidin 3-(2''-glucuronosylglucoside)
Synonyms
LM ID
LMPK12010119
Formula
C27H29O17
Exact Mass
Calculate m/z
625.14048
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)
QLKOQFLYESIQLL-ZJNQYPEASA-O
InChi (Click to copy)
InChI=1S/C27H28O17/c28-7-16-17(33)19(35)24(44-26-21(37)18(34)20(36)23(43-26)25(38)39)27(42-16)41-15-6-10-12(31)4-9(29)5-14(10)40-22(15)8-1-2-11(30)13(32)3-8/h1-6,16-21,23-24,26-28,33-37H,7H2,(H4-,29,30,31,32,38,39)/p+1/t16-,17-,18+,19+,20+,21-,23+,24-,26+,27-/m1/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=C(O)C(O)=CC=3)C(O[C@H]3[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O4)[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

CHEBI ID
61505
METABOLOMICS ID
FL7AACGL0010
PubChem CID
50909830

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 5
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 508.15
Topological Polar Surface Area 291.96
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 17
logP 1.45
Molar Refractivity 145.90

Admin

Created at
-
Updated at
13th Dec 2021