Structure Database (LMSD)

Common Name
3-(13-Hydroxy-tridecanoyl)-hellebrigenin
Systematic Name
3β,5β,14β-trihydroxy-19-oxo-bufa-20,22-dienolide-3β-yl-13-hydroxy-tridecanoate
Synonyms
  • Hellebrigenin-3-(13-hydroxy-tridecanoic acid) ester
  • Hellebrigenin-3-(13-hydroxy-tridecanoate)
LM ID
LMST01020132
Formula
C37H56O8
Exact Mass
Calculate m/z
628.39752
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Steryl esters [ST0102]
Bufanolides and derivatives [ST0113]

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)
FOHBAXIZEWGBEG-YECGKMALSA-N
InChi (Click to copy)
InChI=1S/C37H56O8/c1-34-19-16-30-31(37(34,43)22-18-29(34)27-13-14-32(40)44-25-27)17-21-36(42)24-28(15-20-35(30,36)26-39)45-33(41)12-10-8-6-4-2-3-5-7-9-11-23-38/h13-14,25-26,28-31,38,42-43H,2-12,15-24H2,1H3/t28-,29+,30-,31+,34+,35-,36-,37-/m0/s1
SMILES (Click to copy)
C(O[C@@H]1C[C@@]2(O)CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@@]([H])(C5C=CC(=O)OC=5)CC[C@]34O)[C@@]2(C=O)CC1)(CCCCCCCCCCCCO)=O

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 5
Aromatic Rings 1
Rotatable Bonds 16
Van der Waals Molecular Volume 633.08
Topological Polar Surface Area 134.27
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 8
logP 8.41
Molar Refractivity 172.64

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Created at
14th Aug 2024
Updated at
14th Aug 2024