Structure Database (LMSD)

Common Name
Kaempferol 3-(2''-p-coumaryl-alpha-L-arabinopyranoside)
Systematic Name
Synonyms
LM ID
LMPK12111882
Formula
C29H24O12
Exact Mass
Calculate m/z
564.126781
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)
CTSIGOVMJZQLLD-MQDAEJNVSA-N
InChi (Click to copy)
InChI=1S/C29H24O12/c30-16-6-1-14(2-7-16)3-10-22(35)40-28-24(36)20(34)13-38-29(28)41-27-25(37)23-19(33)11-18(32)12-21(23)39-26(27)15-4-8-17(31)9-5-15/h1-12,20,24,28-34,36H,13H2/b10-3+/t20-,24-,28+,29-/m0/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC(O)=CC=3)=C(O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3OC(/C=C/C3C=CC(O)=CC=3)=O)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAAGS0046
PubChem CID
44258952

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 5
Aromatic Rings 4
Rotatable Bonds 7
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