LIPID MAPS

Structure Database (LMSD)

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Common Name

3-(14-Hydroxy-7Z-tetradecenoyl)-hellebrigenin

Systematic Name

3β,5β,14β-trihydroxy-19-oxo-bufa-20,22-dienolide-3β-yl-14-hydroxy-7Z-tetradecenooate

Synonyms

Hellebrigenin-3-(14-hydroxy-7Z-tetradecenoic acid) ester
Hellebrigenin-3-(14-hydroxy-7Z-tetradecenoate)

LM ID

LMST01020133

Formula

C₃₈H₅₆O₈

Exact Mass

Calculate m/z

640.39752

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

VLRYFUPSFJQDNL-GZUMSCQLSA-N

InChi (Click to copy)

InChI=1S/C38H56O8/c1-35-20-17-31-32(38(35,44)23-19-30(35)28-14-15-33(41)45-26-28)18-22-37(43)25-29(16-21-36(31,37)27-40)46-34(42)13-11-9-7-5-3-2-4-6-8-10-12-24-39/h2-3,14-15,26-27,29-32,39,43-44H,4-13,16-25H2,1H3/b3-2-/t29-,30+,31-,32+,35+,36-,37-,38-/m0/s1

SMILES (Click to copy)

C1[C@]2(C=O)[C@@]3([H])CC[C@]4(C)[C@@]([H])(C5=COC(=O)C=C5)CC[C@]4(O)[C@]3([H])CC[C@]2(O)C[C@@H](OC(CCCCC/C=C\CCCCCCO)=O)C1

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