Structure Database (LMSD)

Common Name
Bufogargarizin C
Systematic Name
Synonyms
LM ID
LMST01130066
Formula
C24H26O3
Exact Mass
Calculate m/z
362.188195
Sum Composition
ST 24:8;O3
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)
FQKYABDIYZYQGA-PGDPNNLMSA-N
InChi (Click to copy)
InChI=1S/C24H26O3/c1-24-9-8-15-11-19-14(10-17-12-22(19)27-17)2-4-18(15)21(24)6-5-20(24)16-3-7-23(25)26-13-16/h2-4,7,13,17,20-22H,5-6,8-12H2,1H3/t17-,20-,21-,22-,24-/m1/s1
SMILES (Click to copy)
C12C=CC3C[C@H]4O[C@@H](C=3CC=1CC[C@]1(C)[C@@]([H])(C3=COC(=O)C=C3)CC[C@@]12[H])C4

Other Databases

PubChem CID
132967562

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 7
Aromatic Rings 1
Rotatable Bonds 1
Van der Waals Molecular Volume 345.43
Topological Polar Surface Area 41.51
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 3
logP 6.52
Molar Refractivity 104.62

Admin

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