Structure Database (LMSD)

Common Name
3-(tetradecanoyl)-bufotalin
Systematic Name
3β,14β-dihydroxy-16β-acetoxy-5β-bufa-20,22-dienolide-3β-yl-tetradecanoate
Synonyms
  • Bufotalin-3-(tetradecanoic acid) ester
  • Bufotalin-3-(tetradecanoate)
LM ID
LMST01020148
Formula
C40H62O7
Exact Mass
Calculate m/z
654.449555
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Steryl esters [ST0102]
Bufanolides and derivatives [ST0113]

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)
WDYCZKWYEUNBMF-PAQFXLEWSA-N
InChi (Click to copy)
InChI=1S/C40H62O7/c1-5-6-7-8-9-10-11-12-13-14-15-16-36(43)47-31-21-23-38(3)30(25-31)18-19-33-32(38)22-24-39(4)37(29-17-20-35(42)45-27-29)34(46-28(2)41)26-40(33,39)44/h17,20,27,30-34,37,44H,5-16,18-19,21-26H2,1-4H3/t30-,31+,32+,33-,34+,37+,38+,39-,40+/m1/s1
SMILES (Click to copy)
O(C(=O)CCCCCCCCCCCCC)[C@@H]1C[C@]2([H])[C@@](C)([C@@]3([H])CC[C@]4(C)[C@@]([H])(C5=COC(=O)C=C5)[C@@H](OC(=O)C)C[C@]4(O)[C@]3([H])CC2)CC1

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 5
Aromatic Rings 1
Rotatable Bonds 17
Van der Waals Molecular Volume 676.19
Topological Polar Surface Area 103.04
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 7
logP 10.79
Molar Refractivity 184.44

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Created at
15th Aug 2024
Updated at
15th Aug 2024