Structure Database (LMSD)

Common Name
Dillenetin 3,7-diglucoside
Systematic Name
Synonyms
  • Quercetin 3',4'-dimethyl ether 3,7-diglucoside
LM ID
LMPK12110610
Formula
C29H34O17
Exact Mass
Calculate m/z
654.179605
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)
OTKMBDUQIZDZPW-VZNIDZRDSA-N
InChi (Click to copy)
InChI=1S/C29H34O17/c1-40-13-4-3-10(5-14(13)41-2)26-27(46-29-25(39)23(37)20(34)17(9-31)45-29)21(35)18-12(32)6-11(7-15(18)43-26)42-28-24(38)22(36)19(33)16(8-30)44-28/h3-7,16-17,19-20,22-25,28-34,36-39H,8-9H2,1-2H3/t16-,17-,19-,20-,22+,23+,24-,25-,28-,29+/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(OC)C(OC)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAFGL0003
PubChem CID
102402446

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 5
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 544.07
Topological Polar Surface Area 271.80
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 17
logP 1.87
Molar Refractivity 157.69

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Created at
-
Updated at
1st Dec 2021