Structure Database (LMSD)

Common Name
Kaempferol 3-p-coumarate
Systematic Name
Synonyms
LM ID
LMPK12111992
Formula
C24H16O8
Exact Mass
Calculate m/z
432.08452
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum
View studies deposited in Metabolomics Workbench in which this molecule has been identified

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)
OBSPVONVWCVMCK-XCVCLJGOSA-N
InChi (Click to copy)
InChI=1S/C24H16O8/c25-15-6-1-13(2-7-15)3-10-20(29)32-24-22(30)21-18(28)11-17(27)12-19(21)31-23(24)14-4-8-16(26)9-5-14/h1-12,25-28H/b10-3+
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC(O)=CC=3)=C(OC(/C=C/C3C=CC(O)=CC=3)=O)C(=O)C=2C(O)=C1

Other Databases

CHEBI ID
166630
METABOLOMICS ID
FL5FAANN0002
PubChem CID
10526707

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 4
Rotatable Bonds 5
Van der Waals Molecular Volume 366.72
Topological Polar Surface Area 137.43
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 8
logP 4.80
Molar Refractivity 115.80

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Updated at
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