Structure Database (LMSD)

Common Name
19-hydroxymarinobufagin
Systematic Name
14β,15β-epoxy-3β,5β,19-trihydroxy-bufa-20,22-dienolide
Synonyms
LM ID
LMST01130072
Formula
C24H32O6
Exact Mass
Calculate m/z
416.21989
Sum Composition
ST 24:5;O6
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Bufanolides and derivatives [ST0113]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Bufo gargarizans (#30331)
Amphibia (#8292)
Structures and inhibitory activity against breast cancer cells of new bufadienolides from the eggs of toad Bufo bufo gargarizans†,
RSC Adv, 2016

String Representations

InChiKey (Click to copy)
FBJCZZDXVKFTOS-JDDPQDQSSA-N
InChi (Click to copy)
InChI=1S/C24H32O6/c1-21-7-5-16-17(6-9-23(28)11-15(26)4-8-22(16,23)13-25)24(21)19(30-24)10-18(21)14-2-3-20(27)29-12-14/h2-3,12,15-19,25-26,28H,4-11,13H2,1H3/t15-,16-,17+,18+,19+,21+,22-,23-,24+/m0/s1
SMILES (Click to copy)
C1[C@]2(CO)[C@@]3([H])CC[C@]4(C)[C@@]([H])(C5=COC(=O)C=C5)C[C@H]5O[C@@]45[C@]3([H])CC[C@]2(O)C[C@@H](O)C1

Other Databases

PubChem CID
171118805

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 6
Aromatic Rings 1
Rotatable Bonds 2
Van der Waals Molecular Volume 383.52
Topological Polar Surface Area 103.43
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 4.68
Molar Refractivity 110.47

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Created at
26th Apr 2021
Updated at
26th Apr 2021