Structure Database (LMSD)

Common Name
Kaempferol 3-(6''-caffeoylglucosyl)-(1->4)-rhamnoside
Systematic Name
Synonyms
LM ID
LMPK12111951
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)
LVDRTCICIOGGBT-CRTZDEKISA-N
InChi (Click to copy)
InChI=1S/C36H36O18/c1-14-32(53-36-30(47)28(45)26(43)23(52-36)13-49-24(42)9-3-15-2-8-19(39)20(40)10-15)29(46)31(48)35(50-14)54-34-27(44)25-21(41)11-18(38)12-22(25)51-33(34)16-4-6-17(37)7-5-16/h2-12,14,23,26,28-32,35-41,43,45-48H,13H2,1H3/b9-3+/t14-,23+,26+,28-,29-,30+,31+,32-,35-,36-/m0/s1
SMILES (Click to copy)
C1C=C(O)C=CC=1C1=C(O[C@H]2[C@H](O)[C@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C4C=CC(O)=C(O)C=4)=O)O3)[C@H](C)O2)C(=O)C2C(O)=CC(O)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FAAGS0116
PubChem CID
44259021

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 4.33
Molar Refractivity 186.93

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Created at
-
Updated at
7th Jan 2022