Structure Database (LMSD)

Common Name
Kaempferol 3-(2''-(E)-p-coumaroyl-alpha-L-arabinofuranoside)
Systematic Name
Synonyms
LM ID
LMPK12111937
Formula
C29H24O12
Exact Mass
Calculate m/z
564.12678
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)
FMIKFIFUIPULCE-QRJDQECMSA-N
InChi (Click to copy)
InChI=1S/C29H24O12/c30-13-21-24(36)28(40-22(35)10-3-14-1-6-16(31)7-2-14)29(39-21)41-27-25(37)23-19(34)11-18(33)12-20(23)38-26(27)15-4-8-17(32)9-5-15/h1-12,21,24,28-34,36H,13H2/b10-3+/t21-,24-,28+,29-/m0/s1
SMILES (Click to copy)
C1C=C(O)C=CC=1C1=C(O[C@H]2[C@@H]([C@@H](O)[C@H](CO)O2)OC(/C=C/C2C=CC(O)=CC=2)=O)C(=O)C2C(O)=CC(O)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FAAGS0102
PubChem CID
23265178

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 5
Aromatic Rings 4
Rotatable Bonds 8
Van der Waals Molecular Volume 476.02
Topological Polar Surface Area 198.42
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 12
logP 4.69
Molar Refractivity 144.96

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Created at
-
Updated at
12th Apr 2022