Structure Database (LMSD)

Common Name
Quercetin 3-alpha-L-arabinopyranosyl-(1->6)-(2''-(E)-p-coumaroylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12110571
Formula
C35H34O18
Exact Mass
Calculate m/z
742.17452
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)
ATXVYGWDRPMCPT-RSSLJQOBSA-N
InChi (Click to copy)
InChI=1S/C35H34O18/c36-16-5-1-14(2-6-16)3-8-24(42)52-33-29(46)27(44)23(13-49-34-30(47)26(43)21(41)12-48-34)51-35(33)53-32-28(45)25-20(40)10-17(37)11-22(25)50-31(32)15-4-7-18(38)19(39)9-15/h1-11,21,23,26-27,29-30,33-41,43-44,46-47H,12-13H2/b8-3+/t21-,23+,26-,27+,29-,30+,33+,34-,35-/m0/s1
SMILES (Click to copy)
C1C=C(O)C(O)=CC=1C1=C(O[C@H]2[C@H](OC(/C=C/C3C=CC(O)=CC=3)=O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]3[C@H](O)[C@@H](O)[C@@H](O)CO3)O2)C(=O)C2C(O)=CC(O)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FACGS0101
PubChem CID
25080062

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 6
Aromatic Rings 4
Rotatable Bonds 10
Van der Waals Molecular Volume 620.20
Topological Polar Surface Area 299.87
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 18
logP 3.94
Molar Refractivity 182.31

Admin

Created at
-
Updated at
23rd Dec 2021