LIPID MAPS

Structure Database (LMSD)

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Common Name

3-(14-Hydroxy-tetradecanoyl)-bufalin

Systematic Name

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

Synonyms

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

LM ID

LMST01020141

Formula

C₃₈H₆₀O₆

Exact Mass

Calculate m/z

612.43899

Status

Active

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)

TVSSAXCNNDTNQS-XULDBJLISA-N

InChi (Click to copy)

InChI=1S/C38H60O6/c1-36-22-19-30(44-35(41)14-12-10-8-6-4-3-5-7-9-11-13-25-39)26-29(36)16-17-33-32(36)20-23-37(2)31(21-24-38(33,37)42)28-15-18-34(40)43-27-28/h15,18,27,29-33,39,42H,3-14,16-17,19-26H2,1-2H3/t29-,30+,31-,32+,33-,36+,37-,38+/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)(CCCCCCCCCCCCCO)=O