Structure Database (LMSD)

Common Name
Betuletol 7-glucoside
Systematic Name
Synonyms
LM ID
LMPK12112841
Formula
C23H24O12
Exact Mass
Calculate m/z
492.12678
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)
ITLNPAAIMHWILA-ZQWJBEPXSA-N
InChi (Click to copy)
InChI=1S/C23H24O12/c1-31-10-5-3-9(4-6-10)21-19(29)16(26)14-11(33-21)7-12(22(32-2)17(14)27)34-23-20(30)18(28)15(25)13(8-24)35-23/h3-7,13,15,18,20,23-25,27-30H,8H2,1-2H3/t13-,15-,18+,20-,23-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=CC2OC(C3C=CC(OC)=CC=3)=C(O)C(=O)C=2C(O)=C1OC

Other Databases

METABOLOMICS ID
FL5FEAGS0015
PubChem CID
10368381

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
18th Nov 2021