Structure Database (LMSD)

Systematic Name
5,2',3'-Trihydroxy-7,8-dimethoxyflavone 3'-glucoside
Synonyms
LM ID
LMPK12111293
Formula
C23H24O12
Exact Mass
Calculate m/z
492.12678
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)
JCUIPEIMZRLNKQ-BSTKLLGTSA-N
InChi (Click to copy)
InChI=1S/C23H24O12/c1-31-14-7-11(26)16-10(25)6-13(33-22(16)21(14)32-2)9-4-3-5-12(17(9)27)34-23-20(30)19(29)18(28)15(8-24)35-23/h3-7,15,18-20,23-24,26-30H,8H2,1-2H3/t15-,18-,19+,20-,23-/m1/s1
SMILES (Click to copy)
C1(OC)=C(OC)C2OC(C3C(O)=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FF8GS0004
PubChem CID
11968627

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 4
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 408.68
Topological Polar Surface Area 190.58
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 12
logP 2.68
Molar Refractivity 121.91

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Created at
-
Updated at
23rd Dec 2021