Structure Database (LMSD)

Systematic Name
5,8,3',4'-Tetrahydroxy-6,7-dimethoxyflavone 8-glucoside
Synonyms
LM ID
LMPK12111458
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)
XZLMOYNSOABPLV-FTVHLUNLSA-N
InChi (Click to copy)
InChI=1S/C23H24O13/c1-32-20-16(29)14-11(27)6-12(8-3-4-9(25)10(26)5-8)34-19(14)22(21(20)33-2)36-23-18(31)17(30)15(28)13(7-24)35-23/h3-6,13,15,17-18,23-26,28-31H,7H2,1-2H3/t13-,15-,17+,18-,23+/m1/s1
SMILES (Click to copy)
C1(OC)=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C2OC(C3C=C(O)C(O)=CC=3)=CC(=O)C=2C(O)=C1OC

Other Databases

METABOLOMICS ID
FL3FGCGS0003
PubChem CID
44258640

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

Admin

Created at
-
Updated at
23rd Dec 2021