Structure Database (LMSD)

Common Name
Kaempferol 3-(6''-p-coumarylglucoside)-4'-glucoside
Systematic Name
Synonyms
LM ID
LMPK12111813
Formula
C36H36O18
Exact Mass
Calculate m/z
756.19017
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)
GTTHRFWSXLOEPD-HWPGJSKQSA-N
InChi (Click to copy)
InChI=1S/C36H36O18/c37-13-22-26(42)29(45)31(47)35(52-22)50-19-8-4-16(5-9-19)33-34(28(44)25-20(40)11-18(39)12-21(25)51-33)54-36-32(48)30(46)27(43)23(53-36)14-49-24(41)10-3-15-1-6-17(38)7-2-15/h1-12,22-23,26-27,29-32,35-40,42-43,45-48H,13-14H2/b10-3+/t22-,23-,26-,27-,29+,30+,31-,32-,35-,36+/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)/C=C/C4C=CC(O)=CC=4)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAAGL0091
PubChem CID
44258885

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 6
Aromatic Rings 4
Rotatable Bonds 11
Van der Waals Molecular Volume 637.50
Topological Polar Surface Area 299.87
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 18
logP 3.53
Molar Refractivity 187.26

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Created at
-
Updated at
6th Jan 2022