Structure Database (LMSD)

Common Name
Cyanin
Systematic Name
3,5-Bis-(β-D-glucopyranosyloxy)-7-hydroxy-2-(3,4-dihydroxyphenyl)-1-benzopyrylium
Synonyms
  • Cyanidin 3,5-diglucoside
LM ID
LMPK12010113
Formula
C27H31O16
Exact Mass
Calculate m/z
611.161215
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra
View NP-MRD ID(NMR) spectrum

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/
Centaurea cyanus (#41522)
Magnoliopsida (#3398)
Untersuchungen über die Anthocyane. I. Über den Farbstoff der Kornblume,
Liebigs Ann Chem

String Representations

InChiKey (Click to copy)
RDFLLVCQYHQOBU-ZOTFFYTFSA-O
InChi (Click to copy)
InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1
SMILES (Click to copy)
C1(O)C=C2[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](CO)O3)=CC2=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C=1

Other Databases

Wikipedia
Cyanidin-3,5-O-diglucoside
KEGG ID
C08639
CHEBI ID
3978
METABOLOMICS ID
FL7AACGL0004
PubChem CID
441688

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 5
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 502.00
Topological Polar Surface Area 274.89
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 16
logP 1.29
Molar Refractivity 145.94

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Created at
-
Updated at
3rd Dec 2024