Structure Database (LMSD)

Common Name
3-(16-Hydroxy-hexadecanoyl)-telocinobufagin
Systematic Name
3β,5β,14β-trihydroxy-bufa-20,22-dienolide-3β-yl-16-hydroxy-hexadecanoate
Synonyms
  • telocinobufagin-3-(16-hydroxy-hexadecanoic acid) ester
  • Telocinobufagin-3-(16-hydroxy-hexadecanoate)
LM ID
LMST01020130
Formula
Exact Mass
Calculate m/z
656.465205
Status
Curated

Classification

Biological Context

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Bufo gargarizans (#30331)
Amphibia (#8292)
Bufadienolide-Fatty Acid Conjugates from the Fertilized Eggs of Toad Bufo gargarizans: Isolation, Characterization, Toxicity, and Antiproliferative Evaluation.,
J Agric Food Chem, 2024
Pubmed ID: 39051843

String Representations

InChiKey (Click to copy)
UBVAPGJPAXACCE-BKTUWVDGSA-N
InChi (Click to copy)
InChI=1S/C40H64O7/c1-37-23-19-31(47-36(43)16-14-12-10-8-6-4-3-5-7-9-11-13-15-27-41)28-39(37,44)25-21-34-33(37)20-24-38(2)32(22-26-40(34,38)45)30-17-18-35(42)46-29-30/h17-18,29,31-34,41,44-45H,3-16,19-28H2,1-2H3/t31-,32+,33-,34+,37+,38+,39-,40-/m0/s1
SMILES (Click to copy)
C1[C@]2(C)[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](OC(CCCCCCCCCCCCCCCO)=O)C1

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 5
Aromatic Rings 1
Rotatable Bonds 18
Van der Waals Molecular Volume 678.83
Topological Polar Surface Area 117.20
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 10.41
Molar Refractivity 186.10

Admin

Created at
14th Aug 2024
Updated at
14th Aug 2024