Structure Database (LMSD)

Common Name
Quercetagetin 4'-methyl ether 7-(6-(E)-caffeylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12112955
Formula
C31H28O16
Exact Mass
Calculate m/z
656.13774
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)
VOLQPULSOMKKEF-JHCQQDQRSA-N
InChi (Click to copy)
InChI=1S/C31H28O16/c1-43-17-6-4-13(9-16(17)34)30-28(41)26(39)22-18(45-30)10-19(23(36)25(22)38)46-31-29(42)27(40)24(37)20(47-31)11-44-21(35)7-3-12-2-5-14(32)15(33)8-12/h2-10,20,24,27,29,31-34,36-38,40-42H,11H2,1H3/b7-3+/t20-,24-,27+,29-,31-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C3C=C(O)C(O)=CC=3)=O)O2)=CC2OC(C3C=C(O)C(OC)=CC=3)=C(O)C(=O)C=2C(O)=C1O

Other Databases

METABOLOMICS ID
FL5FECGS0051
PubChem CID
102403045

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 5
Aromatic Rings 4
Rotatable Bonds 9
Van der Waals Molecular Volume 545.78
Topological Polar Surface Area 268.34
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 16
logP 3.76
Molar Refractivity 161.36

Admin

Created at
-
Updated at
22nd Dec 2021