Structure Database (LMSD)

Common Name
Kaempferol 7,4'-diglucoside
Systematic Name
Synonyms
LM ID
LMPK12111911
Formula
C27H30O16
Exact Mass
Calculate m/z
610.15339
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
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
HFNAWTPFBXBKFK-UINLEYECSA-N
InChi (Click to copy)
InChI=1S/C27H30O16/c28-7-14-17(31)20(34)23(37)26(42-14)39-10-3-1-9(2-4-10)25-22(36)19(33)16-12(30)5-11(6-13(16)41-25)40-27-24(38)21(35)18(32)15(8-29)43-27/h1-6,14-15,17-18,20-21,23-24,26-32,34-38H,7-8H2/t14-,15-,17-,18-,20+,21+,23-,24-,26-,27-/m1/s1
SMILES (Click to copy)
C1C=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C=CC=1C1=C(O)C(=O)C2C(O)=CC(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FAAGS0076
PubChem CID
90917721

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 5
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 500.68
Topological Polar Surface Area 273.57
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 16
logP 1.56
Molar Refractivity 146.25

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Created at
-
Updated at
1st Dec 2021