Structure Database (LMSD)

Common Name
3-(14-Hydroxy-7Z-tetradecenoyl)-telocinobufagin
Systematic Name
3β,5β,14β-trihydroxy-bufa-20,22-dienolide-3β-yl-14-hydroxy-7Z-tetradecenooate
Synonyms
  • telocinobufagin-3-(14-hydroxy-7Z-tetradecenoic acid) ester
  • Telocinobufagin-3-(14-hydroxy-7Z-tetradecenoate)
LM ID
LMST01020131
Formula
C38H58O7
Exact Mass
Calculate m/z
626.418255
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)
JXJFHHURQQDYOJ-CCYYVVCJSA-N
InChi (Click to copy)
InChI=1S/C38H58O7/c1-35-21-17-29(45-34(41)14-12-10-8-6-4-3-5-7-9-11-13-25-39)26-37(35,42)23-19-32-31(35)18-22-36(2)30(20-24-38(32,36)43)28-15-16-33(40)44-27-28/h3-4,15-16,27,29-32,39,42-43H,5-14,17-26H2,1-2H3/b4-3-/t29-,30+,31-,32+,35+,36+,37-,38-/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(CCCCC/C=C\CCCCCCO)=O)C1

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 5
Aromatic Rings 1
Rotatable Bonds 15
Van der Waals Molecular Volume 641.59
Topological Polar Surface Area 117.20
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 9.40
Molar Refractivity 176.78

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