Structure Database (LMSD)

Common Name
Bufospirostenin A
Systematic Name
Synonyms
LM ID
LMST01080101
Status
Active
Exact Mass
Calculate m/z
428.29266
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)
LANURVLXXUHGAU-REBNKZOFSA-N
InChi (Click to copy)
InChI=1S/C27H40O4/c1-15-7-10-27(30-14-15)16(2)24-23(31-27)13-22-19-6-5-17-11-18(28)12-21(17)26(4,29)20(19)8-9-25(22,24)3/h5,16,18-24,28-29H,1,6-14H2,2-4H3/t16-,18+,19+,20-,21+,22-,23-,24-,25-,26+,27+/m0/s1
SMILES (Click to copy)
[C@]12(CC=C3C[C@@H](O)C[C@@]3([H])[C@](C)(O)[C@@]1([H])CC[C@]1(C)[C@H]3[C@@H]([C@]4(O[C@H]3C[C@]12[H])CCC(=C)CO4)C)[H]

References

Reference
Bufospirostenin A and Bufogargarizin C, Steroids with Rearranged Skeletons from the Toad Bufo bufo gargarizans.
J Nat Prod, 2017
DOI: 10.1021/acs.jnatprod.6b01018
PMID: 28256122

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Bufo gargarizans (#30331)
Amphibia (#8292)
Bufogargarizins A and B: two novel 19-norbufadienolides with unprecedented skeletons from the venom of Bufo bufo gargarizans.,
Chemistry, 2010
Pubmed ID: 20715201

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 6
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 431.38
Topological Polar Surface Area 63.06
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 6.04
Molar Refractivity 121.60

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Created at
26th Apr 2021
Updated at
26th Apr 2021