Structure Database (LMSD)

Common Name
Quercetin 3-(3'',6''-di-p-coumarylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12112146
Formula
C39H32O16
Exact Mass
Calculate m/z
756.169041
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)
RMWPNUYFHAPTBJ-NRDVXICOSA-N
InChi (Click to copy)
InChI=1S/C39H32O16/c40-22-8-1-19(2-9-22)5-13-30(46)51-18-29-33(48)37(54-31(47)14-6-20-3-10-23(41)11-4-20)35(50)39(53-29)55-38-34(49)32-27(45)16-24(42)17-28(32)52-36(38)21-7-12-25(43)26(44)15-21/h1-17,29,33,35,37,39-45,48,50H,18H2/b13-5+,14-6+/t29-,33-,35-,37+,39+/m1/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](OC(/C=C/C4C=CC(O)=CC=4)=O)[C@H](O)[C@@H](COC(/C=C/C4C=CC(O)=CC=4)=O)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FACGL0061
PubChem CID
23265223

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 6
Aromatic Rings 5
Rotatable Bonds 12
Van der Waals Molecular Volume 647.72
Topological Polar Surface Area 265.18
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 16
logP 6.02
Molar Refractivity 194.16

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Created at
-
Updated at
3rd Jan 2022