LIPID MAPS

Structure Database (LMSD)

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Common Name

3-(hexadecanoyl)-bufotalin

Systematic Name

3β,14β-dihydroxy-16β-acetoxy-5β-bufa-20,22-dienolide-3β-yl-hexadecanoate

Synonyms

Bufotalin-3-(hexadecanoic acid) ester
Bufotalin-3-(hexadecanoate)

LM ID

LMST01020149

Formula

C₄₂H₆₆O₇

Exact Mass

Calculate m/z

682.480855

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

Classification

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)

GPXYRRRLENFEGE-NSEOBZACSA-N

InChi (Click to copy)

InChI=1S/C42H66O7/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-38(45)49-33-23-25-40(3)32(27-33)20-21-35-34(40)24-26-41(4)39(31-19-22-37(44)47-29-31)36(48-30(2)43)28-42(35,41)46/h19,22,29,32-36,39,46H,5-18,20-21,23-28H2,1-4H3/t32-,33+,34+,35-,36+,39+,40+,41-,42+/m1/s1

SMILES (Click to copy)

O(C(=O)CCCCCCCCCCCCCCC)[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