Structure Database (LMSD)

Common Name
1beta-hydroxytelocinobufagin-3-(14-hydroxymyristate)
Systematic Name
1β,3β,5β,14β-tetrahydroxy-bufa-20,22-dienolide-3β-yl-14-hydroxy-tetradecanoate
Synonyms
  • 1beta-hydroxytelocinobufagin-3-(14-hydroxytetradecanoic acid) ester.
LM ID
LMST01020119
Formula
C38H60O8
Exact Mass
Calculate m/z
644.42882
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)
Structures and inhibitory activity against breast cancer cells of new bufadienolides from the eggs of toad Bufo bufo gargarizans†,
RSC Adv, 2016

String Representations

InChiKey (Click to copy)
GAGVPAOZVYBNDZ-GJNGXZCTSA-N
InChi (Click to copy)
InChI=1S/C38H60O8/c1-35-20-17-30-31(38(35,44)22-19-29(35)27-15-16-33(41)45-26-27)18-21-37(43)25-28(24-32(40)36(30,37)2)46-34(42)14-12-10-8-6-4-3-5-7-9-11-13-23-39/h15-16,26,28-32,39-40,43-44H,3-14,17-25H2,1-2H3/t28-,29+,30-,31+,32+,35+,36-,37-,38-/m0/s1
SMILES (Click to copy)
[C@H]1(O)[C@]2(C)[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(CCCCCCCCCCCCCO)=O)C1

Other Databases

PubChem CID
171118813

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 5
Aromatic Rings 1
Rotatable Bonds 16
Van der Waals Molecular Volume 653.02
Topological Polar Surface Area 137.43
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 8
logP 8.88
Molar Refractivity 178.77

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Created at
27th Apr 2021
Updated at
27th Apr 2021