Structure Database (LMSD)

Common Name
Quercetagetin 7,3'-dimethyl ether 6-glucoside
Systematic Name
Synonyms
LM ID
LMPK12112971
Formula
Exact Mass
Calculate m/z
508.121695
Status
Curated

Classification

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
HUGBFYOPUYQSCP-OHYRQSQFSA-N
InChi (Click to copy)
InChI=1S/C23H24O13/c1-32-10-5-8(3-4-9(10)25)21-19(30)16(27)14-11(34-21)6-12(33-2)22(17(14)28)36-23-20(31)18(29)15(26)13(7-24)35-23/h3-6,13,15,18,20,23-26,28-31H,7H2,1-2H3/t13-,15-,18+,20-,23+/m1/s1
SMILES (Click to copy)
C1C=C(O)C(OC)=CC=1C1=C(O)C(=O)C2C(O)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(OC)=CC=2O1

Other Databases

METABOLOMICS ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 4
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 417.47
Topological Polar Surface Area 210.81
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 13
logP 2.39
Molar Refractivity 123.57

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Created at
-
Updated at
3rd Nov 2021