Structure Database (LMSD)

Common Name
3-(16-Hydroxy-9Z-hexadecenoyl)-telocinobufagin
Systematic Name
3β,5β,14β-trihydroxy-bufa-20,22-dienolide-3β-yl-16-hydroxy-9Z-hexadecenoate
Synonyms
  • telocinobufagin-3-(16-hydroxy-9Z-hexadecenoic acid) ester
  • Telocinobufagin-3-(16-hydroxy-9Z-hexadecenoate)
LM ID
LMST01020127
Formula
C40H62O7
Exact Mass
Calculate m/z
654.449555
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)
FDWMLLQDUTWBCU-DTDHBFNVSA-N
InChi (Click to copy)
InChI=1S/C40H62O7/c1-37-23-19-31(47-36(43)16-14-12-10-8-6-4-3-5-7-9-11-13-15-27-41)28-39(37,44)25-21-34-33(37)20-24-38(2)32(22-26-40(34,38)45)30-17-18-35(42)46-29-30/h3,5,17-18,29,31-34,41,44-45H,4,6-16,19-28H2,1-2H3/b5-3-/t31-,32+,33-,34+,37+,38+,39-,40-/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(CCCCCCC/C=C\CCCCCCO)=O)C1

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 5
Aromatic Rings 1
Rotatable Bonds 17
Van der Waals Molecular Volume 676.19
Topological Polar Surface Area 117.20
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 10.18
Molar Refractivity 186.01

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