Structure Database (LMSD)

Common Name
Bufogargarizin D
Systematic Name
Synonyms
LM ID
LMST01130063
Formula
C23H26O4
Exact Mass
Calculate m/z
366.18311
Sum Composition
ST 23:7;O4
Status
Curated
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)
Bufadienolides from the Eggs of the Toad Bufo bufo gargarizans and Their Antimelanoma Activities.,
J Nat Prod, 2021
Pubmed ID: 33882233

String Representations

InChiKey (Click to copy)
RDOABMLJNQGVOD-PPDJZNBDSA-N
InChi (Click to copy)
InChI=1S/C23H26O4/c1-22-10-8-16-15-4-2-3-5-20(24)17(15)12-19(16)23(22,26)11-9-18(22)14-6-7-21(25)27-13-14/h3,5-7,13,16,18-19,26H,2,4,8-12H2,1H3/t16-,18-,19-,22-,23+/m1/s1
SMILES (Click to copy)
[C@]12(CC3C(=O)C=CCCC=3[C@@]1([H])CC[C@]1(C)[C@@]([H])(C3=COC(=O)C=C3)CC[C@@]12O)[H]

Other Databases

PubChem CID
164609122

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 5
Aromatic Rings 1
Rotatable Bonds 1
Van der Waals Molecular Volume 353.08
Topological Polar Surface Area 67.51
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 5.09
Molar Refractivity 101.87

Admin

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