Structure Database (LMSD)

Systematic Name
5,7,3',6'-Tetrahydroxy-8,2'-dimethoxyflavone 6'-glucoside
Synonyms
LM ID
LMPK12111298
Formula
C23H24O13
Exact Mass
Calculate m/z
508.121695
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)
KCQRDVPUUNCDDW-ARSJFUCGSA-N
InChi (Click to copy)
InChI=1S/C23H24O13/c1-32-20-8(25)3-4-12(35-23-19(31)18(30)17(29)14(7-24)36-23)16(20)13-6-10(27)15-9(26)5-11(28)21(33-2)22(15)34-13/h3-6,14,17-19,23-26,28-31H,7H2,1-2H3/t14-,17-,18+,19-,23-/m1/s1
SMILES (Click to copy)
C1(O)=C(OC)C2OC(C3C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=CC=C(O)C=3OC)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FF8GS0009
PubChem CID
102445446

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
23rd Dec 2021