LIPID MAPS

Structure Database (LMSD)

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Common Name

3-(14-Hydroxy-tetradecanoyl)-bufotalin

Systematic Name

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

Synonyms

Bufotalin-3-(14-Hydroxy-tetradecanoic acid) ester
Bufotalin-3-(14-Hydroxy-tetradecanoate)

LM ID

LMST01020143

Formula

C₄₀H₆₂O₈

Exact Mass

Calculate m/z

670.44447

Status

Active

Show lipids differing only in stereochemistry/bond geometry

No other lipid differing only in stereochemistry/bond geometry found

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)

BWZQCGOGMNKQTR-PAQFXLEWSA-N

InChi (Click to copy)

InChI=1S/C40H62O8/c1-28(42)47-34-26-40(45)33-18-17-30-25-31(48-36(44)15-13-11-9-7-5-4-6-8-10-12-14-24-41)20-22-38(30,2)32(33)21-23-39(40,3)37(34)29-16-19-35(43)46-27-29/h16,19,27,30-34,37,41,45H,4-15,17-18,20-26H2,1-3H3/t30-,31+,32+,33-,34+,37+,38+,39-,40+/m1/s1

SMILES (Click to copy)

O(C(=O)CCCCCCCCCCCCCO)[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