Structure Database (LMSD)

Common Name
19-carboxy-19-demethyltelocinobufagin
Systematic Name
3β,5β,14β-trihydroxy-10-carboxybufa-20,22-dienolide
Synonyms
LM ID
LMST01130062
Formula
C24H32O7
Exact Mass
Calculate m/z
432.214805
Sum Composition
ST 24:5;O7
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)
LGVVDJZGLCVYTA-IFUCZAKDSA-N
InChi (Click to copy)
InChI=1S/C24H32O7/c1-21-8-5-17-18(6-9-22(29)12-15(25)4-10-23(17,22)20(27)28)24(21,30)11-7-16(21)14-2-3-19(26)31-13-14/h2-3,13,15-18,25,29-30H,4-12H2,1H3,(H,27,28)/t15-,16+,17-,18+,21+,22-,23+,24-/m0/s1
SMILES (Click to copy)
C1[C@]2(C(O)=O)[C@@]3([H])CC[C@]4(C)[C@@]([H])(C5=COC(=O)C=C5)CC[C@]4(O)[C@]3([H])CC[C@]2(O)C[C@@H](O)C1

Other Databases

PubChem CID
164611781

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 5
Aromatic Rings 1
Rotatable Bonds 2
Van der Waals Molecular Volume 402.03
Topological Polar Surface Area 128.20
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 4.18
Molar Refractivity 111.98

Admin

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