Structure Database (LMSD)

Common Name
3-(15-Hydroxy-pentadecanoyl)-telocinobufagin
Systematic Name
3β,5β,14β-trihydroxy-bufa-20,22-dienolide-3β-yl-15-hydroxy-pentadecanoate
Synonyms
  • telocinobufagin-3-(15-hydroxy-pentadecanoic acid) ester
  • Telocinobufagin-3-(15-hydroxy-pentadecanoate)
LM ID
LMST01020129
Formula
C39H62O7
Exact Mass
Calculate m/z
642.449555
Status
Curated
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)
YDTPGLIWZNSEKY-XDZCYPKFSA-N
InChi (Click to copy)
InChI=1S/C39H62O7/c1-36-22-18-30(46-35(42)15-13-11-9-7-5-3-4-6-8-10-12-14-26-40)27-38(36,43)24-20-33-32(36)19-23-37(2)31(21-25-39(33,37)44)29-16-17-34(41)45-28-29/h16-17,28,30-33,40,43-44H,3-15,18-27H2,1-2H3/t30-,31+,32-,33+,36+,37+,38-,39-/m0/s1
SMILES (Click to copy)
C1[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(CCCCCCCCCCCCCCO)=O)C1

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 5
Aromatic Rings 1
Rotatable Bonds 17
Van der Waals Molecular Volume 661.53
Topological Polar Surface Area 117.20
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 10.02
Molar Refractivity 181.49

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