Structure Database (LMSD)

Systematic Name
5,7,3'-Trihydroxy-6.8,4'-trimethoxyflavone 5-(6''-acetylglucoside)
Synonyms
LM ID
LMPK12111459
Formula
C26H28O14
Exact Mass
Calculate m/z
564.147911
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)
FFHGFFUGZHGVBY-DKQWOSKQSA-N
InChi (Click to copy)
InChI=1S/C26H28O14/c1-10(27)37-9-16-18(30)19(31)20(32)26(39-16)40-23-17-13(29)8-15(11-5-6-14(34-2)12(28)7-11)38-22(17)24(35-3)21(33)25(23)36-4/h5-8,16,18-20,26,28,30-33H,9H2,1-4H3/t16-,18-,19+,20-,26+/m1/s1
SMILES (Click to copy)
C1(O)=C(OC)C2OC(C3C=C(O)C(OC)=CC=3)=CC(=O)C=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)C)O2)=C1OC

Other Databases

METABOLOMICS ID
FL3FGCGS0004
PubChem CID
44258641

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 4
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 475.52
Topological Polar Surface Area 205.88
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 14
logP 3.26
Molar Refractivity 138.01

Admin

Created at
-
Updated at
23rd Dec 2021