Structure Database (LMSD)

Common Name
Isorhapontin
Systematic Name
Synonyms
LM ID
LMPK13090010
Status
Active
Exact Mass
Calculate m/z
420.142035
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)
KLPUXMNQDCUPNO-DXKBKAGUSA-N
InChi (Click to copy)
InChI=1S/C21H24O9/c1-28-16-8-11(4-5-15(16)24)2-3-12-6-13(23)9-14(7-12)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3/b3-2+/t17-,18-,19+,20-,21-/m1/s1
SMILES (Click to copy)
C1=C(O)C=C(/C=C/C2=CC(OC)=C(O)C=C2)C=C1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Picea sitchensis (#3332)
Pinopsida (#58019)
Astringin and isorhapontin distribution in Sitka spruce trees,
Phytochemistry, 1991

Other Databases

KEGG ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 3
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 373.61
Topological Polar Surface Area 151.14
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 9
logP 2.17
Molar Refractivity 109.14

Admin

Created at
-
Updated at
5th Feb 2022