Structure Database (LMSD)

Common Name
Quercetagetin 7-(6''-acetylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12112944
Formula
C23H22O14
Exact Mass
Calculate m/z
522.10096
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)
GKPUGKBFSRZAIC-SDBRSXMQSA-N
InChi (Click to copy)
InChI=1S/C23H22O14/c1-7(24)34-6-13-16(28)19(31)21(33)23(37-13)36-12-5-11-14(17(29)15(12)27)18(30)20(32)22(35-11)8-2-3-9(25)10(26)4-8/h2-5,13,16,19,21,23,25-29,31-33H,6H2,1H3/t13-,16-,19+,21-,23-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(C)=O)O2)=CC2OC(C3C=C(O)C(O)=CC=3)=C(O)C(=O)C=2C(O)=C1O

Other Databases

METABOLOMICS ID
FL5FECGS0040
PubChem CID
102209469

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 4
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 423.62
Topological Polar Surface Area 238.88
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 14
logP 2.35
Molar Refractivity 123.34

Admin

Created at
-
Updated at
21st Nov 2021