Structure Database (LMSD)

Common Name
Kaempferol 3-rhamnosyl-(1->3)(4'''-p-coumarylrhamnosyl)(1->6)-glucoside
Systematic Name
Synonyms
LM ID
LMPK12111814
Formula
C42H46O21
Exact Mass
Calculate m/z
886.253165
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)
QUIFLOHEQCSIKG-PQONCRQPSA-N
InChi (Click to copy)
InChI=1S/C42H46O21/c1-16-28(48)31(51)33(53)41(57-16)63-39-35(55)40(58-17(2)36(39)61-26(47)12-5-18-3-8-20(43)9-4-18)56-15-25-29(49)32(52)34(54)42(60-25)62-38-30(50)27-23(46)13-22(45)14-24(27)59-37(38)19-6-10-21(44)11-7-19/h3-14,16-17,25,28-29,31-36,39-46,48-49,51-55H,15H2,1-2H3/b12-5+/t16-,17-,25+,28-,29+,31+,32-,33+,34+,35+,36-,39-,40+,41-,42-/m0/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O)[C@H](O[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@@H](OC(/C=C/C5C=CC(O)=CC=5)=O)[C@H](C)O4)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAAGL0092
PubChem CID
10748248

Calculated Physicochemical Properties

Heavy Atoms 63
Rings 7
Aromatic Rings 4
Rotatable Bonds 12
Van der Waals Molecular Volume 755.31
Topological Polar Surface Area 340.63
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 21
logP 4.91
Molar Refractivity 219.04

Admin

Created at
-
Updated at
6th Jan 2022