Structure Database (LMSD)

Common Name
Quercetagetin 7-(6''-(E)-caffeoylglucoside)
Systematic Name
Synonyms
  • 6-Hydroxyquercetin 7-(6''-(E)-caffeoylglucoside)
LM ID
LMPK12112958
Formula
C30H26O16
Exact Mass
Calculate m/z
642.12209
Status
Active
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)
CPPNFWGIJSYTAL-VREZJPALSA-N
InChi (Click to copy)
InChI=1S/C30H26O16/c31-13-4-1-11(7-15(13)33)2-6-20(35)43-10-19-23(37)26(40)28(42)30(46-19)45-18-9-17-21(24(38)22(18)36)25(39)27(41)29(44-17)12-3-5-14(32)16(34)8-12/h1-9,19,23,26,28,30-34,36-38,40-42H,10H2/b6-2+/t19-,23-,26+,28-,30-/m1/s1
SMILES (Click to copy)
C1C=C(O)C(O)=CC=1C1=C(O)C(=O)C2C(O)=C(O)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C4C=CC(O)=C(O)C=4)=O)O3)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FECGS0054
PubChem CID
11614364

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 5
Aromatic Rings 4
Rotatable Bonds 8
Van der Waals Molecular Volume 528.48
Topological Polar Surface Area 279.34
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 16
logP 3.46
Molar Refractivity 156.48

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Created at
-
Updated at
22nd Dec 2021