Structure Database (LMSD)

Systematic Name
5,2',5'-Trihydroxy-3,6,7,4'-tetramethoxyflavone 5'-glucoside
Synonyms
LM ID
LMPK12113043
Formula
C25H28O14
Exact Mass
Calculate m/z
552.14791
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)
HQQLCBLQXGBFFF-STBHGANZSA-N
InChi (Click to copy)
InChI=1S/C25H28O14/c1-33-11-6-10(27)9(5-12(11)38-25-21(32)20(31)17(28)15(8-26)39-25)22-24(36-4)19(30)16-13(37-22)7-14(34-2)23(35-3)18(16)29/h5-7,15,17,20-21,25-29,31-32H,8H2,1-4H3/t15-,17-,20+,21-,25-/m1/s1
SMILES (Click to copy)
C1(OC)=CC2OC(C3C(O)=CC(OC)=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C=3)=C(OC)C(=O)C=2C(O)=C1OC

Other Databases

METABOLOMICS ID
FL5FELGS0001
PubChem CID
44259887

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 4
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 460.86
Topological Polar Surface Area 209.04
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 14
logP 2.70
Molar Refractivity 135.01

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Created at
-
Updated at
23rd Sep 2021