Structure Database (LMSD)

Common Name
Kaempferol 3-(2''-caffeylglucoside)-7-rhamnoside
Systematic Name
Synonyms
LM ID
LMPK12111811
Formula
C36H36O18
Exact Mass
Calculate m/z
756.19017
Status
Active
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)
ZFDYOOWTGQKEHM-BPKPFBPYSA-N
InChi (Click to copy)
InChI=1S/C36H36O18/c1-14-26(43)29(46)31(48)35(49-14)50-18-11-21(41)25-22(12-18)51-32(16-4-6-17(38)7-5-16)33(28(25)45)54-36-34(30(47)27(44)23(13-37)52-36)53-24(42)9-3-15-2-8-19(39)20(40)10-15/h2-12,14,23,26-27,29-31,34-41,43-44,46-48H,13H2,1H3/b9-3+/t14-,23+,26-,27+,29+,30-,31+,34+,35-,36-/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)=CC2OC(C3C=CC(O)=CC=3)=C(O[C@H]3[C@H](OC(/C=C/C4C=C(O)C(O)=CC=4)=O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAAGL0089
PubChem CID
44258883

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 6
Aromatic Rings 4
Rotatable Bonds 10
Van der Waals Molecular Volume 637.50
Topological Polar Surface Area 299.87
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 18
logP 3.98
Molar Refractivity 187.02

Admin

Created at
-
Updated at
6th Jan 2022