Structure Database (LMSD)

Common Name
Isothymusin 8-glucoside
Systematic Name
Synonyms
LM ID
LMPK12111436
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)
XZMJYQJEDADTPS-FTVHLUNLSA-N
InChi (Click to copy)
InChI=1S/C23H24O12/c1-31-20-16(28)14-11(26)7-12(9-3-5-10(25)6-4-9)33-19(14)22(21(20)32-2)35-23-18(30)17(29)15(27)13(8-24)34-23/h3-7,13,15,17-18,23-25,27-30H,8H2,1-2H3/t13-,15-,17+,18-,23+/m1/s1
SMILES (Click to copy)
C1C=C(O)C=CC=1C1=CC(=O)C2C(O)=C(OC)C(OC)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C=2O1

Other Databases

METABOLOMICS ID
FL3FGAGS0001
PubChem CID
101949505

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

Admin

Created at
-
Updated at
12th Nov 2021