Structure Database (LMSD)

Common Name
Kaempferol 3-vicianoside
Systematic Name
3,5,7,4'-Tetrahydroxyflavone 3-vicianoside
Synonyms
LM ID
LMPK12111728
Formula
C26H28O15
Exact Mass
Calculate m/z
580.142825
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Parthenium hysterophorus (#183063)
Magnoliopsida (#3398)
Ecogeographic distribution of secondary constituents in Parthenium (compositae),
Biochem Syst Ecol, 1977

String Representations

InChiKey (Click to copy)
YJPZWZRYHLEDNA-KSPKLRDJSA-N
InChi (Click to copy)
InChI=1S/C26H28O15/c27-10-3-1-9(2-4-10)23-24(19(33)16-12(29)5-11(28)6-14(16)39-23)41-26-22(36)20(34)18(32)15(40-26)8-38-25-21(35)17(31)13(30)7-37-25/h1-6,13,15,17-18,20-22,25-32,34-36H,7-8H2/t13-,15+,17-,18+,20-,21+,22+,25-,26-/m0/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC(O)=CC=3)=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)CO4)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAAGL0004
PubChem CID
45359554

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 5
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 474.59
Topological Polar Surface Area 253.34
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 15
logP 2.27
Molar Refractivity 139.63

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Created at
-
Updated at
3rd Oct 2024