Structure Database (LMSD)

Common Name
adonitoxin
Systematic Name
3β-(6-deoxy-α-L-mannopyranosyloxy)-14,16β-dihydroxy-19-oxo-5β-card-20(22)-enolide
Synonyms
  • Adonitoxigenin 3-O-alpha-L-rhamnoside
  • Adonitoxin
LM ID
LMST01120020
Status
Active
Exact Mass
Calculate m/z
550.2778
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)
ARANEVHRNOGYRH-BBNLJEPRSA-N
InChi (Click to copy)
InChI=1S/C29H42O10/c1-14-23(33)24(34)25(35)26(38-14)39-17-5-8-28(13-30)16(10-17)3-4-19-18(28)6-7-27(2)22(15-9-21(32)37-12-15)20(31)11-29(19,27)36/h9,13-14,16-20,22-26,31,33-36H,3-8,10-12H2,1-2H3/t14-,16+,17-,18-,19+,20-,22-,23-,24+,25+,26-,27+,28+,29-/m0/s1
SMILES (Click to copy)
C1[C@@]2(C=O)[C@]([H])(CC[C@]3([H])[C@]2([H])CC[C@]2(C)[C@@]([H])(C4COC(=O)C=4)[C@@H](O)C[C@]32O)C[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C1

References

Other Databases

KEGG ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 6
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 516.08
Topological Polar Surface Area 167.12
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 10
logP 3.18
Molar Refractivity 139.31

Admin

Created at
-
Updated at
-