LIPID MAPS

Structure Database (LMSD)

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Systematic Name

3-O-(4-O-β-D-glucopyranosyl-β-D-glucopyranosyl)-3β,14β,16β-trihydroxy-19-oxo-5α-bufa-20,22-dienolide

Synonyms

LM ID

LMST01130038

Formula

C₃₆H₅₂O₁₆

Exact Mass

Calculate m/z

740.32554

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Helleborus lividus (#171890)

Magnoliopsida (#3398)

Bufadienolide glycosides and bufadienolides from the whole plants of Helleborus lividus, and their cytotoxic activity.,
Phytochemistry, 2020

Pubmed ID: 32480062

String Representations

InChiKey (Click to copy)

SREVWSOCPHTQPW-VLOFFNASSA-N

InChi (Click to copy)

InChI=1S/C36H52O16/c1-34-8-7-19-20(36(34,47)11-21(40)25(34)16-2-5-24(41)48-14-16)4-3-17-10-18(6-9-35(17,19)15-39)49-32-30(46)28(44)31(23(13-38)51-32)52-33-29(45)27(43)26(42)22(12-37)50-33/h2,5,14-15,17-23,25-33,37-38,40,42-47H,3-4,6-13H2,1H3/t17-,18-,19-,20+,21-,22+,23+,25-,26+,27-,28+,29+,30+,31+,32+,33-,34+,35+,36-/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)[C@@H](O)C[C@]4(O)[C@]3([H])CC[C@@]2([H])C[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@H](CO)O2)C1