Structure Database (LMSD)

Common Name
3-(14-Hydroxy-tetradecanoyl)-19-hydroxybufalin
Systematic Name
3β,14β-19-trihydroxy-5β-bufa-20,22-dienolide-3β-yl-14-hydroxy-tetradecanoate
Synonyms
  • 19-hydroxybufalin-3-(14-Hydroxy-tetradecanoic acid) ester
  • 19-hydroxybufalin-3-(14-Hydroxy-tetradecanoate)
LM ID
LMST01020142
Formula
C38H60O7
Exact Mass
Calculate m/z
628.433905
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)
IJEPYYBFOWWECR-ZBLWFUOCSA-N
InChi (Click to copy)
InChI=1S/C38H60O7/c1-36-21-19-32-33(38(36,43)23-20-31(36)28-14-17-34(41)44-26-28)16-15-29-25-30(18-22-37(29,32)27-40)45-35(42)13-11-9-7-5-3-2-4-6-8-10-12-24-39/h14,17,26,29-33,39-40,43H,2-13,15-16,18-25,27H2,1H3/t29-,30+,31-,32+,33-,36-,37-,38+/m1/s1
SMILES (Click to copy)
C(O[C@@H]1C[C@]2([H])[C@@](CO)([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

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 5
Aromatic Rings 1
Rotatable Bonds 17
Van der Waals Molecular Volume 644.23
Topological Polar Surface Area 117.20
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 9.48
Molar Refractivity 176.80

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Created at
15th Aug 2024
Updated at
15th Aug 2024