Structure Database (LMSD)

Common Name
Hellebrin
Systematic Name
3β-(6-deoxy-4-O-β-D-glucopyranosyl-α-L-mannopyranosyloxy)-5,14-dihydroxy-19-oxo-5β-bufa-20,22-dienolide
Synonyms
  • Hellebrigenin 3-O-glucosylrhamnoside
  • Hellebrin
LM ID
LMST01130006
Status
Active
Exact Mass
Calculate m/z
724.330625
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)
DCSLTSSPIJWEJN-YRFFWODSSA-N
InChi (Click to copy)
InChI=1S/C36H52O15/c1-17-30(51-32-28(43)26(41)25(40)23(14-37)50-32)27(42)29(44)31(48-17)49-19-5-10-34(16-38)21-6-9-33(2)20(18-3-4-24(39)47-15-18)8-12-36(33,46)22(21)7-11-35(34,45)13-19/h3-4,15-17,19-23,25-32,37,40-46H,5-14H2,1-2H3/t17-,19-,20+,21-,22+,23+,25+,26-,27-,28+,29+,30-,31-,32-,33+,34-,35-,36-/m0/s1
SMILES (Click to copy)
C1[C@@]2(C=O)[C@](O)(CC[C@]3([H])[C@]2([H])CC[C@]2(C)[C@@]([H])(C4C=CC(=O)OC=4)CC[C@]32O)C[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](C)O2)C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Helleborus niger (#171896)
Magnoliopsida (#3398)
The structure of hellebrin,
Chem. Eur, 1995

Other Databases

KEGG ID
CHEBI ID
PubChem CID
Cayman ID

Calculated Physicochemical Properties

Heavy Atoms 51
Rings 7
Aromatic Rings 1
Rotatable Bonds 7
Van der Waals Molecular Volume 655.23
Topological Polar Surface Area 250.18
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 15
logP 4.12
Molar Refractivity 179.87

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Created at
-
Updated at
17th Jul 2020