Structure Database (LMSD)

Common Name
Junipegenin B 7-O-glucoside
Systematic Name
Synonyms
LM ID
LMPK12050398
Status
Active
Exact Mass
Calculate m/z
506.14243
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
YBTHHPIEZVFXLZ-YDKVSCPQSA-N
InChi (Click to copy)
InChI=1S/C24H26O12/c1-31-12-5-4-10(6-13(12)32-2)11-9-34-14-7-15(23(33-3)20(28)17(14)18(11)26)35-24-22(30)21(29)19(27)16(8-25)36-24/h4-7,9,16,19,21-22,24-25,27-30H,8H2,1-3H3/t16-,19-,21+,22-,24-/m1/s1
SMILES (Click to copy)
O([C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)C1C(OC)=C(O)C2C(=O)C(C3C=C(OC)C(OC)=CC=3)=COC=2C=1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

Other Databases

METABOLOMICS ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 4
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 425.98
Topological Polar Surface Area 179.58
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 12
logP 2.99
Molar Refractivity 126.79

Admin

Created at
-
Updated at
18th Oct 2021