Structure Database (LMSD)

Common Name
Quercetin 3-rutinoside-7-glucuronide
Systematic Name
Synonyms
LM ID
LMPK12112128
Formula
C33H38O22
Exact Mass
Calculate m/z
786.18548
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)
NYEMNXLOIMNTDU-YEWWWMHDSA-N
InChi (Click to copy)
InChI=1S/C33H38O22/c1-8-17(37)20(40)24(44)31(50-8)49-7-15-18(38)21(41)25(45)33(53-15)54-28-19(39)16-13(36)5-10(51-32-26(46)22(42)23(43)29(55-32)30(47)48)6-14(16)52-27(28)9-2-3-11(34)12(35)4-9/h2-6,8,15,17-18,20-26,29,31-38,40-46H,7H2,1H3,(H,47,48)/t8-,15+,17-,18+,20+,21-,22-,23-,24+,25+,26+,29-,31+,32+,33-/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O2)=CC2OC(C3C=C(O)C(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](O)[C@H](C)O4)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FACGL0043
PubChem CID
14841203

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 6
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 642.22
Topological Polar Surface Area 371.86
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 22
logP 1.36
Molar Refractivity 181.75

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Created at
-
Updated at
24th Sep 2021