LIPID MAPS

Structure Database (LMSD)

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Common Name

3-(Hexadecanoyl)-bufalin

Systematic Name

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

Synonyms

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

LM ID

LMST01020146

Formula

C₄₀H₆₄O₅

Exact Mass

Calculate m/z

624.475375

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

IVKTXBQYMNXOMQ-BCMIEZGOSA-N

InChi (Click to copy)

InChI=1S/C40H64O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-37(42)45-32-22-25-38(2)31(28-32)19-20-35-34(38)23-26-39(3)33(24-27-40(35,39)43)30-18-21-36(41)44-29-30/h18,21,29,31-35,43H,4-17,19-20,22-28H2,1-3H3/t31-,32+,33-,34+,35-,38+,39-,40+/m1/s1

SMILES (Click to copy)

C(O[C@@H]1C[C@]2([H])[C@@](C)([C@@]3([H])CC[C@]4(C)[C@@]([H])(C5=COC(=O)C=C5)CC[C@]4(O)[C@]3([H])CC2)CC1)(CCCCCCCCCCCCCCC)=O

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