Structure Database (LMSD)

Common Name
Quercetin 3-(2'''-caffeylsambubioside)-7-glucoside
Systematic Name
Synonyms
LM ID
LMPK12112156
Formula
C41H44O24
Exact Mass
Calculate m/z
920.22226
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)
OFQWLDJQLTUOPM-NHHJHAMDSA-N
InChi (Click to copy)
InChI=1S/C41H44O24/c42-11-24-29(52)32(55)34(57)39(61-24)59-16-9-21(48)27-23(10-16)60-35(15-3-5-18(45)20(47)8-15)36(31(27)54)64-41-38(33(56)30(53)25(12-43)62-41)65-40-37(28(51)22(49)13-58-40)63-26(50)6-2-14-1-4-17(44)19(46)7-14/h1-10,22,24-25,28-30,32-34,37-49,51-53,55-57H,11-13H2/b6-2+/t22-,24-,25-,28+,29-,30-,32+,33+,34-,37-,38-,39-,40+,41+/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=CC2OC(C3C=C(O)C(O)=CC=3)=C(O[C@H]3[C@H](O[C@H]4[C@H](OC(/C=C/C5C=CC(O)=C(O)C=5)=O)[C@@H](O)[C@H](O)CO4)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FACGL0071
PubChem CID
44259204

Calculated Physicochemical Properties

Heavy Atoms 65
Rings 7
Aromatic Rings 4
Rotatable Bonds 13
Van der Waals Molecular Volume 764.38
Topological Polar Surface Area 401.32
Hydrogen Bond Donors 14
Hydrogen Bond Acceptors 24
logP 2.84
Molar Refractivity 219.76

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Created at
-
Updated at
5th Nov 2021