Structure Database (LMSD)

Common Name
Kaempferol 3-(4'''-p-coumaroylglucosyl)-(1->2)-rhamnoside-7-glucoside
Systematic Name
Synonyms
LM ID
LMPK12111965
Formula
C42H46O22
Exact Mass
Calculate m/z
902.24808
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)
JZQLBOJBAPXUPX-LLMDZRJCSA-N
InChi (Click to copy)
InChI=1S/C42H46O22/c1-16-28(49)32(53)39(64-41-35(56)33(54)37(25(15-44)61-41)62-26(48)11-4-17-2-7-19(45)8-3-17)42(57-16)63-38-30(51)27-22(47)12-21(58-40-34(55)31(52)29(50)24(14-43)60-40)13-23(27)59-36(38)18-5-9-20(46)10-6-18/h2-13,16,24-25,28-29,31-35,37,39-47,49-50,52-56H,14-15H2,1H3/b11-4+/t16-,24+,25+,28-,29+,31-,32+,33+,34+,35+,37+,39+,40+,41-,42-/m0/s1
SMILES (Click to copy)
C1C=C(O)C=CC=1C1=C(O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](OC(/C=C/C4C=CC(O)=CC=4)=O)[C@@H](CO)O3)[C@H](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](CO)O3)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FAAGS0130
PubChem CID
44259035

Calculated Physicochemical Properties

Heavy Atoms 64
Rings 7
Aromatic Rings 4
Rotatable Bonds 13
Van der Waals Molecular Volume 764.10
Topological Polar Surface Area 360.86
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 22
logP 3.82
Molar Refractivity 221.04

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Created at
-
Updated at
7th Jan 2022