Structure Database (LMSD)

Common Name
11alpha-hydroxymarinobufagin
Systematic Name
3β,5β,11α-trihydroxy14β,15β-epoxy-bufa-20,22-dienolide
Synonyms
LM ID
LMST01130015
Status
Active
Exact Mass
Calculate m/z
416.21989
Formula
Abbrev


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)
BWPWHFUZSHEWAZ-XIMNLYDUSA-N
InChi (Click to copy)
InChI=1S/C24H32O6/c1-21-7-5-14(25)10-23(21,28)8-6-15-20(21)17(26)11-22(2)16(9-18-24(15,22)30-18)13-3-4-19(27)29-12-13/h3-4,12,14-18,20,25-26,28H,5-11H2,1-2H3/t14-,15+,16+,17+,18+,20+,21+,22+,23-,24+/m0/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])[C@H](O)C[C@]4(C)[C@@]([H])(C5=COC(=O)C=C5)C[C@H]5O[C@@]45[C@]3([H])CC[C@]2(O)C[C@@H](O)C1

References

Reference
Structures of Novel Bufadienolides in the Eggs of a Toad, Bufo Marinus
Chem Pharm Bull (Tokyo) 1994
DOI: 10.1248/cpb.42.754
PMID: 8004728

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Rhinella marina (#8386)
Amphibia (#8292)
Structures of novel bufadienolides in the eggs of a toad, Bufo marinus.,
Chem Pharm Bull (Tokyo), 1994
Pubmed ID: 8004728

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 6
Aromatic Rings 1
Rotatable Bonds 1
Van der Waals Molecular Volume 383.52
Topological Polar Surface Area 103.43
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 4.68
Molar Refractivity 110.47

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Created at
13th May 2020
Updated at
13th May 2020