Structure Database (LMSD)

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
Curated
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Anthocyanidins [PK1201]

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

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

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

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