Structure Database (LMSD)

Common Name
3-(13-Hydroxy-tridecanoyl)-telocinobufagin
Systematic Name
3β,5β,14β-trihydroxy-bufa-20,22-dienolide-3β-yl-13-hydroxy-tridecanoate
Synonyms
  • telocinobufagin-3-(13-hydroxy-tridecanoic acid) ester
  • Telocinobufagin-3-(13-hydroxy-tridecanoate)
LM ID
LMST01020128
Formula
C37H58O7
Exact Mass
Calculate m/z
614.418255
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)
IYWPYPXQKRFJCV-GRBQSWNNSA-N
InChi (Click to copy)
InChI=1S/C37H58O7/c1-34-20-16-28(44-33(40)13-11-9-7-5-3-4-6-8-10-12-24-38)25-36(34,41)22-18-31-30(34)17-21-35(2)29(19-23-37(31,35)42)27-14-15-32(39)43-26-27/h14-15,26,28-31,38,41-42H,3-13,16-25H2,1-2H3/t28-,29+,30-,31+,34+,35+,36-,37-/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(CCCCCCCCCCCCO)=O)C1

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 5
Aromatic Rings 1
Rotatable Bonds 15
Van der Waals Molecular Volume 626.93
Topological Polar Surface Area 117.20
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 9.23
Molar Refractivity 172.25

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