Structure Database (LMSD)

OH OH O O O HO OH OH O + O HO OH OH OH HO
Common Name
Cyanidin 3-O-rutinoside
Systematic Name
Synonyms
  • Meralop
  • Sambucin
  • Keracyanin
LM ID
LMPK12010452
Formula
C27H31O15
Exact Mass
Calculate m/z
595.1663
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)
USNPULRDBDVJAO-FXCAAIILSA-O
InChi (Click to copy)
InChI=1S/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31)/p+1/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1
SMILES (Click to copy)
C1(O)C=C2[O+]=C(C3=CC=C(O)C(O)=C3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)O3)=CC2=C(O)C=1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Triticum aestivum (#4565)
Magnoliopsida (#3398)
Antioxidant activity-guided fractionation of blue wheat (UC66049 Triticum aestivum L.).,
J Agric Food Chem, 2012
Pubmed ID: 22225003

Other Databases

KEGG ID
C08620
CHEBI ID
28064
PubChem CID
441674

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 5
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 493.21
Topological Polar Surface Area 254.66
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 15
logP 2.38
Molar Refractivity 143.94

Admin

Created at
8th Jun 2021
Updated at
8th Jun 2021