Structure Database (LMSD)

Common Name
Kaempferol 3-(3''-p-coumaroylrhamnoside)-7-rhamnoside
Systematic Name
Synonyms
LM ID
LMPK12111957
Formula
C36H36O16
Exact Mass
Calculate m/z
724.20034
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)
INUQZZXXLYPXAS-ANAXZEAJSA-N
InChi (Click to copy)
InChI=1S/C36H36O16/c1-15-26(41)29(44)30(45)35(47-15)49-21-13-22(39)25-23(14-21)50-32(18-6-10-20(38)11-7-18)34(28(25)43)52-36-31(46)33(27(42)16(2)48-36)51-24(40)12-5-17-3-8-19(37)9-4-17/h3-16,26-27,29-31,33,35-39,41-42,44-46H,1-2H3/b12-5+/t15-,16-,26-,27-,29+,30+,31+,33+,35-,36-/m0/s1
SMILES (Click to copy)
C1C=C(O)C=CC=1C1=C(O[C@H]2[C@H](O)[C@H](OC(/C=C/C3C=CC(O)=CC=3)=O)[C@@H](O)[C@H](C)O2)C(=O)C2C(O)=CC(O[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FAAGS0122
PubChem CID
44259027

Calculated Physicochemical Properties

Heavy Atoms 52
Rings 6
Aromatic Rings 4
Rotatable Bonds 9
Van der Waals Molecular Volume 619.92
Topological Polar Surface Area 259.41
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 16
logP 5.02
Molar Refractivity 183.46

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Created at
-
Updated at
7th Jan 2022