Structure Database (LMSD)

Common Name
3-(14-Hydroxy-tetradecanoyl)-marinobufagin
Systematic Name
3β,5β-dihydroxy-14β,15β-epoxy-bufa-20,22-dienolide-3β-yl-14-Hydroxy-tetradecanoate
Synonyms
  • Marinobufagin-3-(14-Hydroxy-teradecanoic acid) ester
  • Marinobufagin-3-(14-Hydroxy-teradecanoate)
LM ID
LMST01020135
Formula
C38H58O7
Exact Mass
Calculate m/z
626.418255
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)
QZKNOFOLRMWDEB-IHMRPDNESA-N
InChi (Click to copy)
InChI=1S/C38H58O7/c1-35-20-17-28(44-34(41)14-12-10-8-6-4-3-5-7-9-11-13-23-39)25-37(35,42)22-19-30-29(35)18-21-36(2)31(24-32-38(30,36)45-32)27-15-16-33(40)43-26-27/h15-16,26,28-32,39,42H,3-14,17-25H2,1-2H3/t28-,29-,30+,31+,32+,35+,36+,37-,38+/m0/s1
SMILES (Click to copy)
C(O[C@@H]1C[C@]2(O)[C@@](C)([C@@]3([H])CC[C@]4(C)[C@@]([H])(C5=COC(=O)C=C5)C[C@H]5O[C@@]45[C@]3([H])CC2)CC1)(CCCCCCCCCCCCCO)=O

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 6
Aromatic Rings 1
Rotatable Bonds 16
Van der Waals Molecular Volume 631.87
Topological Polar Surface Area 109.50
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 9.93
Molar Refractivity 175.42

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