Structure Database (LMSD)

Systematic Name
3,5,7,3',4'-Pentahydroxy-6,8-dimethoxyflavone 3-α-L-arabinopyranoside
Synonyms
LM ID
LMPK12113323
Formula
C22H22O13
Exact Mass
Calculate m/z
494.106045
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)
QAQUOCKHGMWZDP-AHMJYBMHSA-N
InChi (Click to copy)
InChI=1S/C22H22O13/c1-31-19-13(27)11-14(28)21(35-22-15(29)12(26)10(25)6-33-22)17(7-3-4-8(23)9(24)5-7)34-18(11)20(32-2)16(19)30/h3-5,10,12,15,22-27,29-30H,6H2,1-2H3/t10-,12-,15+,22-/m1/s1
SMILES (Click to copy)
C1(O)=C(OC)C2OC(C3C=C(O)C(O)=CC=3)=C(O[C@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)C(=O)C=2C(O)=C1OC

Other Databases

METABOLOMICS ID
FL5FGCGS0001
PubChem CID
44260062

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 400.17
Topological Polar Surface Area 210.81
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 13
logP 2.45
Molar Refractivity 118.72

Admin

Created at
-
Updated at
23rd Dec 2021