Structure Database (LMSD)

Common Name
3-(14-Hydroxy-tetradecanoyl)gamabufotalin
Systematic Name
3β,11α,14β-trihydroxy-5β-bufa-20,22-dienolide-3β-yl-14-hydroxy-tetradecanoate
Synonyms
  • Gamabufotalin-3-(14-Hydroxy-tetradecanoic acid) ester
  • Gamabufotalin-3-(14-Hydroxy-tetradecanoate)
LM ID
LMST01020144
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)
HNFIKQWUZVVJJB-JVKZALJLSA-N
InChi (Click to copy)
InChI=1S/C38H60O7/c1-36-21-19-29(45-34(42)14-12-10-8-6-4-3-5-7-9-11-13-23-39)24-28(36)16-17-31-35(36)32(40)25-37(2)30(20-22-38(31,37)43)27-15-18-33(41)44-26-27/h15,18,26,28-32,35,39-40,43H,3-14,16-17,19-25H2,1-2H3/t28-,29+,30-,31-,32-,35-,36+,37-,38+/m1/s1
SMILES (Click to copy)
O(C(=O)CCCCCCCCCCCCCO)[C@@H]1C[C@]2([H])[C@@](C)([C@@]3([H])[C@H](O)C[C@]4(C)[C@@]([H])(C5=COC(=O)C=C5)CC[C@]4(O)[C@]3([H])CC2)CC1

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 5
Aromatic Rings 1
Rotatable Bonds 16
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