Structure Database (LMSD)

Common Name
Bufogargarizin B
Systematic Name
Synonyms
LM ID
LMST01130065
Formula
C25H30O8
Exact Mass
Calculate m/z
458.19407
Sum Composition
ST 25:7;O8
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Bufanolides and derivatives [ST0113]

References

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

String Representations

InChiKey (Click to copy)
WWKOGBJRFKUZLX-CXIUOPKFSA-N
InChi (Click to copy)
InChI=1S/C25H30O8/c1-12(26)32-21-19(13-3-4-18(28)31-11-13)23(2)7-5-15-16(25(23)22(21)33-25)6-8-24(30)10-14(27)9-17(24)20(15)29/h3-4,11,14-17,19,21-22,27,30H,5-10H2,1-2H3/t14-,15-,16+,17-,19-,21+,22+,23+,24+,25+/m0/s1
SMILES (Click to copy)
[C@]12(CC[C@@]3(O)C[C@@H](O)C[C@@]3([H])C(=O)[C@@]1([H])CC[C@]1(C)[C@@]([H])(C3=COC(=O)C=C3)[C@@H](OC(=O)C)[C@H]3O[C@@]132)[H]

Other Databases

PubChem CID
49818153

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 6
Aromatic Rings 1
Rotatable Bonds 3
Van der Waals Molecular Volume 413.12
Topological Polar Surface Area 126.57
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 4.04
Molar Refractivity 115.79

Admin

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