Structure Database (LMSD)

Common Name
Kaempferol 3-(3'',4''-diacetyl-2'',6''-di-(E)-p-coumarylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12111799
Formula
C43H36O17
Exact Mass
Calculate m/z
824.195255
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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)
IFLHDGGEJKVLAF-FEMPFSAESA-N
InChi (Click to copy)
InChI=1S/C43H36O17/c1-22(44)55-39-33(21-54-34(51)17-7-24-3-11-27(46)12-4-24)58-43(42(41(39)56-23(2)45)59-35(52)18-8-25-5-13-28(47)14-6-25)60-40-37(53)36-31(50)19-30(49)20-32(36)57-38(40)26-9-15-29(48)16-10-26/h3-20,33,39,41-43,46-50H,21H2,1-2H3/b17-7+,18-8+/t33-,39-,41+,42-,43+/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC(O)=CC=3)=C(O[C@H]3[C@H](OC(/C=C/C4C=CC(O)=CC=4)=O)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@@H](COC(/C=C/C4C=CC(O)=CC=4)=O)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAAGL0077
PubChem CID
10328097

Calculated Physicochemical Properties

Heavy Atoms 60
Rings 6
Aromatic Rings 5
Rotatable Bonds 16
Van der Waals Molecular Volume 720.43
Topological Polar Surface Area 257.09
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 17
logP 7.45
Molar Refractivity 211.59

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Created at
-
Updated at
6th Jan 2022