Structure Database (LMSD)

Common Name
Quercetin 3-(6'''-acetylglucosyl)(1->4)-rhamnoside
Systematic Name
Synonyms
LM ID
LMPK12112221
Formula
C29H32O17
Exact Mass
Calculate m/z
652.163955
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)
AATRYBSLZLJIJX-MNMPECKNSA-N
InChi (Click to copy)
InChI=1S/C29H32O17/c1-9-25(45-29-23(39)21(37)19(35)17(44-29)8-41-10(2)30)22(38)24(40)28(42-9)46-27-20(36)18-15(34)6-12(31)7-16(18)43-26(27)11-3-4-13(32)14(33)5-11/h3-7,9,17,19,21-25,28-29,31-35,37-40H,8H2,1-2H3/t9-,17+,19+,21-,22-,23+,24+,25-,28-,29-/m0/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(O)C(O)=CC=3)=C(O[C@H]3[C@H](O)[C@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(C)=O)O4)[C@H](C)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FACGS0056
PubChem CID
9809745

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 5
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 541.43
Topological Polar Surface Area 279.64
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 17
logP 2.93
Molar Refractivity 155.46

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Created at
-
Updated at
3rd Jan 2022