Structure Database (LMSD)

Common Name
Kaempferol 3-(3''-acetyl-6''-p-coumaroylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12111946
Formula
C32H28O14
Exact Mass
Calculate m/z
636.14791
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)
TUFROJTWZVLLLD-LFEHGPDLSA-N
InChi (Click to copy)
InChI=1S/C32H28O14/c1-15(33)43-30-26(39)23(14-42-24(38)11-4-16-2-7-18(34)8-3-16)45-32(28(30)41)46-31-27(40)25-21(37)12-20(36)13-22(25)44-29(31)17-5-9-19(35)10-6-17/h2-13,23,26,28,30,32,34-37,39,41H,14H2,1H3/b11-4+/t23-,26-,28-,30+,32+/m1/s1
SMILES (Click to copy)
C1C=C(O)C=CC=1C1=C(O[C@H]2[C@H](O)[C@@H](OC(C)=O)[C@H](O)[C@@H](COC(/C=C/C3C=CC(O)=CC=3)=O)O2)C(=O)C2C(O)=CC(O)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FAAGS0111
PubChem CID
11262186

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 5
Aromatic Rings 4
Rotatable Bonds 10
Van der Waals Molecular Volume 542.86
Topological Polar Surface Area 224.72
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 14
logP 4.91
Molar Refractivity 161.03

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Created at
-
Updated at
6th Jan 2022