Structure Database (LMSD)

Common Name
Okanin 4'-gentiobioside
Systematic Name
Synonyms
LM ID
LMPK12120166
Status
Active
Exact Mass
Calculate m/z
612.16904
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)
RSIUIFIIPQHJPT-GXPKAAGFSA-N
InChi (Click to copy)
InChI=1S/C27H32O16/c28-8-16-20(34)22(36)24(38)26(42-16)40-9-17-21(35)23(37)25(39)27(43-17)41-15-6-3-11(18(32)19(15)33)12(29)4-1-10-2-5-13(30)14(31)7-10/h1-7,16-17,20-28,30-39H,8-9H2/b4-1+/t16-,17-,20-,21-,22-,23-,24-,25-,26-,27-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@H](O)[C@H](O)[C@@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)O2)C=CC(C(=O)/C=C/C2C=CC(O)=C(O)C=2)=C(O)C=1O

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 43
Rings 4
Aromatic Rings 2
Rotatable Bonds 9
Van der Waals Molecular Volume 523.94
Topological Polar Surface Area 280.66
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 16
logP 0.84
Molar Refractivity 146.04

Admin

Created at
-
Updated at
-